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Author |
Choisez, L.; Ding, L.; Marteleur, M.; Idrissi, H.; Pardoen, T.; Jacques, P.J. |
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Title |
High temperature rise dominated cracking mechanisms in ultra-ductile and tough titanium alloy |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nature Communications |
Abbreviated Journal |
Nat Commun |
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Volume |
11 |
Issue |
1 |
Pages |
2110 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Extensive use of titanium alloys is partly hindered by a lack of ductility, strain hardening, and fracture toughness. Recently, several beta -metastable titanium alloys were designed to simultaneously activate both transformation-induced plasticity and twinning-induced plasticity effects, resulting in significant improvements to their strain hardening capacity and resistance to plastic localization. Here, we report an ultra-large fracture resistance in a Ti-12Mo alloy (wt.%), that results from a high resistance to damage nucleation, with an unexpected fracture phenomenology under quasi-static loading. Necking develops at a large uniform true strain of 0.3 while fracture initiates at a true fracture strain of 1.0 by intense through-thickness shear within a thin localized shear band. Transmission electron microscopy reveals that dynamic recrystallization occurs in this band, while local partial melting is observed on the fracture surface. Shear band temperatures of 1250-2450 degrees C are estimated by the fusible coating method. The reported high ductility combined to the unconventional fracture process opens alternative avenues toward Ti alloys toughening. Specific titanium alloys combine transformation-induced plasticity and twinning-induced plasticity for improved work hardening. Here, the authors show that these alloys also have an ultra-large fracture resistance and an unexpected fracture mechanism via dynamic recrystallization and local melting in a deformation band. |
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Wos |
000558816700010 |
Publication Date |
2020-04-30 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2041-1723 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
16.6 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
; The Fonds National de Recherche Scientifique FNRS is gratefully acknowledged for the grant no. T.0127.19, the research grant of L.C. and the research mandate of H.I. The authors are thankful to J. Adrien and E. Maire for their help with the X-ray tomography analysis, to J.D. Embury for the fruitful discussions and to F. Prima for provisioning the material. ; |
Approved |
Most recent IF: 16.6; 2020 IF: 12.124 |
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Call Number |
UA @ admin @ c:irua:171318 |
Serial |
6536 |
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Author |
Du, K.; Guo, L.; Peng, J.; Chen, X.; Zhou, Z.-N.; Zhang, Y.; Zheng, T.; Liang, Y.-P.; Lu, J.-P.; Ni, Z.-H.; Wang, S.-S.; Van Tendeloo, G.; Zhang, Z.; Dong, S.; Tian, H. |
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Title |
Direct visualization of irreducible ferrielectricity in crystals |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
npj Quantum Materials |
Abbreviated Journal |
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Volume |
5 |
Issue |
1 |
Pages |
49-7 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
In solids, charge polarity can one-to-one correspond to spin polarity phenomenologically, e.g., ferroelectricity/ferromagnetism, antiferroelectricity/antiferromagnetism, and even dipole-vortex/magnetic-vortex, but ferrielectricity/ferrimagnetism kept telling a disparate story in microscopic level. Since the definition of a charge dipole involves more than one ion, there may be multiple choices for a dipole unit, which makes most ferrielectric orders equivalent to ferroelectric ones, i.e., this ferrielectricity is not necessary to be a real independent branch of polarity. In this work, by using the spherical aberration-corrected scanning transmission electron microscope, we visualize a nontrivial ferrielectric structural evolution in BaFe2Se3, in which the development of two polar sub-lattices is out-of-sync, for which we term it as irreducible ferrielectricity. Such irreducible ferrielectricity leads to a non-monotonic behavior for the temperature-dependent polarization, and even a compensation point in the ordered state. Our finding unambiguously distinguishes ferrielectrics from ferroelectrics in solids. |
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Wos |
000551499400001 |
Publication Date |
2020-07-23 |
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Series Issue |
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Edition |
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ISSN |
2397-4648 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
; We acknowledge the National Natural Science Foundation of China (Grant Nos. 11834002, 11674055, and 11234011), National Key R&D Program of China 2017YFB0703100, and the 111 Project (Grant No. B16042). K.D. acknowledges the China Scholarship Council (CSC, No.201806320230) for sponsorship and 2019 Zhejiang University Academic Award for Outstanding Doctoral Candidates. We thank Prof. Fang Lin for providing guidance on calculating atoms position and Dr. Andrew Studer for performing neutron powder diffraction. We thank Prof. Sang-Wook Cheong, Prof. Zhigao Sheng, Prof. Qianghua Wang, Prof. Meng Wang, Prof. Renkui Zheng, Prof. Takuya Aoyama, Dr. Zhibo Yan, and Dr. Meifeng Liu for valuable discussion and/or technical help during measurements. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:171225 |
Serial |
6486 |
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Author |
Yasui, Y.; Lahabi, K.; Fernández Becerra, V.; Fermin, R.; Anwar, M.S.; Yonezawa, S.; Terashima, T.; Milošević, M.V.; Aarts, J.; Maeno, Y. |
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Title |
Spontaneous emergence of Josephson junctions in homogeneous rings of single-crystal Sr₂RuO₄ |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
npj Quantum Materials |
Abbreviated Journal |
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Volume |
5 |
Issue |
1 |
Pages |
21-28 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The chiral p-wave order parameter in Sr2RuO4 would make it a special case amongst the unconventional superconductors. A consequence of this symmetry is the possible existence of superconducting domains of opposite chirality. At the boundary of such domains, the locally suppressed condensate can produce an intrinsic Josephson junction. Here, we provide evidence of such junctions using mesoscopic rings, structured from Sr2RuO4 single crystals. Our order parameter simulations predict such rings to host stable domain walls across their arms. This is verified with transport experiments on loops, with a sharp transition at 1.5 K, which show distinct critical current oscillations with periodicity corresponding to the flux quantum. In contrast, loops with broadened transitions at around 3 K are void of such junctions and show standard Little-Parks oscillations. Our analysis demonstrates the junctions are of intrinsic origin and makes a compelling case for the existence of superconducting domains. |
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Wos |
000525721000001 |
Publication Date |
2020-04-09 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2397-4648 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
10 |
Open Access |
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Notes |
; The authors would like to thank S. Goswami, A. Singh, M. Kupryianov, S. Bakurskiy, J. Jobst, T. Nakamura, K. Adachi, Y. Liu, and Y. Asano for valuable discussions and comments, and F. Hubler, Y. Nakamura, and Y. Yamaoka for their technical contribution. This work was supported by a Grant-in-Aid for Scientific Research on Innovative Areas “Topological Materials Science” (KAKENHI Grant Nos. JP15H05852, JP15K21717, JP15H05851), JSPS-EPSRC Core-to-Core program (A. Advanced Research Network), JSPS research fellow (KAKENHI Grant No. JP16J10404), Grant-in-Aid JSPS KAKENHI JP26287078 and JP17H04848, and the Netherlands Organisation for Scientific Research (NWO/OCW), as part of the Frontiers of Nanoscience program. V.F.B. acknowledges support from the Foundation for Polish Science through the IRA Programme co-financed by EU within SG OP. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:168553 |
Serial |
6613 |
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Author |
Wang, D.; Dasgupta, T.; van der Wee, E.B.; Zanaga, D.; Altantzis, T.; Wu, Y.; Coli, G.M.; Murray, C.B.; Bals, S.; Dijkstra, M.; van Blaaderen, A. |
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Title |
Binary icosahedral clusters of hard spheres in spherical confinement |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nature Physics |
Abbreviated Journal |
Nat Phys |
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Volume |
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Issue |
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Pages |
1-9 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
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Abstract |
The influence of geometry on the local and global packing of particles is important to many fundamental and applied research themes, such as the structure and stability of liquids, crystals and glasses. Here we show by experiments and simulations that a binary mixture of hard-sphere-like nanoparticles crystallizing into a MgZn(2)Laves phase in bulk spontaneously forms icosahedral clusters in slowly drying droplets. Using advanced electron tomography, we are able to obtain the real-space coordinates of all the spheres in the icosahedral clusters of up to about 10,000 particles. The local structure of 70-80% of the particles became similar to that of the MgCu(2)Laves phase. These observations are important for photonic applications. In addition, we observed in simulations that the icosahedral clusters nucleated away from the spherical boundary, which is distinctly different from that of the single species clusters. Our findings open the way for particle-level studies of nucleation and growth of icosahedral clusters, and of binary crystallization. The authors investigate out-of-equilibrium crystallization of a binary mixture of sphere-like nanoparticles in small droplets. They observe the spontaneous formation of an icosahedral structure with stable MgCu(2)phases, which are promising for photonic applications. |
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Wos |
000564497300002 |
Publication Date |
2020-08-31 |
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Abbreviated Series Title |
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Edition |
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ISSN |
1745-2473; 1745-2481 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
19.6 |
Times cited |
38 |
Open Access |
OpenAccess |
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Notes |
; D.W., E.B.v.d.W. and A.v.B. acknowledge partial financial support from the European Research Council under the European Union's Seventh Framework Programme (FP-2007-2013)/ERC Advanced Grant Agreement 291667 HierarSACol. T.D. and M. D. acknowledge financial support from the Industrial Partnership Programme, 'Computational Sciences for Energy Research' (grant number 13CSER025), of the Netherlands Organization for Scientific Research (NWO), which was co-financed by Shell Global Solutions International BV G.M.C. was also financially supported by NWO. S.B. acknowledges financial support from ERC Consolidator Grant Number 815128 REALNANO. T.A. acknowledges a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). C.B.M. and Y.W. acknowledge support for materials synthesis from the Office of Naval Research Multidisciplinary University Research Initiative Award ONR N00014-18-1-2497. G. A. Blab is gratefully acknowledged for 3D printing numerous truncated tetrahedra, which increased our understanding of the connection between the binary icosahedral cluster and Laves phase structures. N. Tasios is sincerely thanked for providing the code for the diffraction pattern calculation. M. Hermes is sincerely thanked for providing interactive views of the structures in this work. We thank G. van Tendeloo, M. Engel, J. Wang, S. Dussi, L. Filion, E. Boattini, S. Paliwal, N. Tasios, B. van der Meer, I. Lobato, J. Wu and L. Laurens for fruitful discussions. We acknowledge the EM Square centre at Utrecht University for the access to the microscopes. ; sygma |
Approved |
Most recent IF: 19.6; 2020 IF: 22.806 |
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Call Number |
UA @ admin @ c:irua:172044 |
Serial |
6460 |
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Author |
Bafekry, A.; Stampfl, C.; Peeters, F.M. |
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Title |
Dirac half-metallicity of thin PdCl₃ nanosheets : investigation of the effects of external fields, surface adsorption and defect engineering on the electronic and magnetic properties |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Scientific Reports |
Abbreviated Journal |
Sci Rep-Uk |
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Volume |
10 |
Issue |
1 |
Pages |
213-215 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
PdCl3 belongs to a novel class of Dirac materials with Dirac spin-gapless semiconducting characteristics. In this paper based, on first-principles calculations, we have systematically investigated the effect of adatom adsorption, vacancy defects, electric field, strain, edge states and layer thickness on the electronic and magnetic properties of PdCl3 (palladium trichloride). Our results show that when spin-orbital coupling is included, PdCl3 exhibits the quantum anomalous Hall effect with a non-trivial band gap of 24 meV. With increasing number of layers, from monolayer to bulk, a transition occurs from a Dirac half-metal to a ferromagnetic metal. On application of a perpendicular electrical field to bilayer PdCl3, we find that the energy band gap decreases with increasing field. Uniaxial and biaxial strain, significantly modifies the electronic structure depending on the strain type and magnitude. Adsorption of adatom and topological defects have a dramatic effect on the electronic and magnetic properties of PdCl3. In particular, the structure can become a metal (Na), half-metal (Be, Ca, Al, Ti, V, Cr, Fe and Cu with, respective, 0.72, 9.71, 7.14, 6.90, 9.71, 4.33 and 9.5 μB magnetic moments), ferromagnetic-metal (Sc, Mn and Co with 4.55, 7.93 and 2.0 μB), spin-glass semiconductor (Mg, Ni with 3.30 and 8.63 μB), and dilute-magnetic semiconductor (Li, K and Zn with 9.0, 9.0 and 5.80 μB magnetic moment, respectively). Single Pd and double Pd + Cl vacancies in PdCl3 display dilute-magnetic semiconductor characteristics, while with a single Cl vacancy, the material becomes a half-metal. The calculated optical properties of PdCl3 suggest it could be a good candidate for microelectronic and optoelectronics devices. |
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Wos |
000562795700001 |
Publication Date |
2020-01-14 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2045-2322 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.6 |
Times cited |
29 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). We are thankful for comments by Sevil Sarikurt from the department of physics in Dokuz Eylul University. In addition, we acknowledge OpenMX team for OpenMX code. ; |
Approved |
Most recent IF: 4.6; 2020 IF: 4.259 |
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Call Number |
UA @ admin @ c:irua:169751 |
Serial |
6483 |
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Author |
Reclusa, P.; Verstraelen, P.; Taverna, S.; Gunasekaran, M.; Pucci, M.; Pintelon, I.; Claes, N.; de Miguel-Pérez, D.; Alessandro, R.; Bals, S.; Kaushal, S.; Rolfo, C. |
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Title |
Improving extracellular vesicles visualization: From static to motion |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Scientific Reports |
Abbreviated Journal |
Sci Rep-Uk |
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Volume |
10 |
Issue |
10 |
Pages |
6494 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
In the last decade extracellular vesicles (EVs) have become a hot topic. The findings on EVs content and effects have made them a major field of interest in cancer research. EVs, are able to be internalized through integrins expressed in parental cells, in a tissue specific manner, as a key step of cancer progression and pre-metastatic niche formation. However, this specificity might lead to new opportunities in cancer treatment by using EVs as devices for drug delivery. For future applications of EVs in cancer, improved protocols and methods for EVs isolation and visualization are required. Our group has put efforts on developing a protocol, able to track the EVs for in vivo internalization analysis. We showed, for the first time, the videos of labeled EVs uptake by living lung cancer cells. |
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Wos |
000562145000002 |
Publication Date |
2020-04-16 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2045-2322 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.6 |
Times cited |
25 |
Open Access |
OpenAccess |
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Notes |
Marzia Pucci is supported by a “AIRC” (Associazione Italiana Ricerca sul Cancro) fellowship. “The Leica SP 8 (Hercules grant AUHA.15.12) microscope was funded by the Hercules Foundation of the Flemish Government.” DdM-P is funded by the University of Granada PhD grant and University of Granada international mobility grant 2018/19. |
Approved |
Most recent IF: 4.6; 2020 IF: 4.259 |
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Call Number |
EMAT @ emat @c:irua:169234 |
Serial |
6362 |
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Author |
Do, M.T.; Gauquelin, N.; Nguyen, M.D.; Wang, J.; Verbeeck, J.; Blom, F.; Koster, G.; Houwman, E.P.; Rijnders, G. |
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Title |
Interfacial dielectric layer as an origin of polarization fatigue in ferroelectric capacitors |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Scientific Reports |
Abbreviated Journal |
Sci Rep-Uk |
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Volume |
10 |
Issue |
1 |
Pages |
7310 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Origins of polarization fatigue in ferroelectric capacitors under electric field cycling still remain unclear. Here, we experimentally identify origins of polarization fatigue in ferroelectric PbZr0.52Ti0.48O3 (PZT) thin-film capacitors by investigating their fatigue behaviours and interface structures. The PZT layers are epitaxially grown on SrRuO3-buffered SrTiO3 substrates by a pulsed laser deposition (PLD), and the capacitor top-electrodes are various, including SrRuO3 (SRO) made by in-situ PLD, Pt by in-situ PLD (Pt-inPLD) and ex-situ sputtering (Pt-sputtered). We found that fatigue behaviour of the capacitor is directly related to the top-electrode/PZT interface structure. The Pt-sputtered/PZT/SRO capacitor has a thin defective layer at the top interface and shows early fatigue while the Pt-inPLD/PZT/SRO and SRO/PZT/SRO capacitor have clean top-interfaces and show much more fatigue resistance. The defective dielectric layer at the Pt-sputtered/PZT interface mainly contains carbon contaminants, which form during the capacitor ex-situ fabrication. Removal of this dielectric layer significantly delays the fatigue onset. Our results clearly indicate that dielectric layer at ferroelectric capacitor interfaces is the main origin of polarization fatigue, as previously proposed in the charge injection model. |
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Wos |
000559953800003 |
Publication Date |
2020-04-30 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2045-2322 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.6 |
Times cited |
18 |
Open Access |
OpenAccess |
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Notes |
; The authors acknowledge the financial support of the Nederlandse Organisatie voor Wetenschappelijk Onderzoek through Grant No. F62.3.15559. ; |
Approved |
Most recent IF: 4.6; 2020 IF: 4.259 |
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Call Number |
EMAT @ emat @c:irua:169865 |
Serial |
6374 |
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Author |
Do, N.H.; Pham, H.H.; Le, T.M.; Lauwaert, J.; Diels, L.; Verberckmoes, A.; Do, N.H.N.; Tran, V.T.; Le, P.K. |
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Title |
The novel method to reduce the silica content in lignin recovered from black liquor originating from rice straw |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Scientific Reports |
Abbreviated Journal |
Sci Rep-Uk |
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Volume |
10 |
Issue |
1 |
Pages |
21263 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Difficulties in the production of lignin from rice straw because of high silica content in the recovered lignin reduce its recovery yield and applications as bio-fuel and aromatic chemicals. Therefore, the objective of this study is to develop a novel method to reduce the silica content in lignin from rice straw more effectively and selectively. The method is established by monitoring the precipitation behavior as well as the chemical structure of precipitate by single-stage acidification at different pH values of black liquor collected from the alkaline treatment of rice straw. The result illustrates the significant influence of pH on the physical and chemical properties of the precipitate and the supernatant. The simple two-step acidification of the black liquor at pilot-scale by sulfuric acid 20w/v% is applied to recover lignin at pH 9 and pH 3 and gives a percentage of silica removal as high as 94.38%. Following the developed process, the high-quality lignin could be produced from abundant rice straw at the industrial-scale. |
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Wos |
000608856300027 |
Publication Date |
2020-12-04 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
2045-2322 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.6 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.6; 2020 IF: 4.259 |
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Call Number |
UA @ admin @ c:irua:176054 |
Serial |
8655 |
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Author |
Chaves, A.; Azadani, J.G.; Alsalman, H.; da Costa, D.R.; Frisenda, R.; Chaves, A.J.; Song, S.H.; Kim, Y.D.; He, D.; Zhou, J.; Castellanos-Gomez, A.; Peeters, F.M.; Liu, Z.; Hinkle, C.L.; Oh, S.-H.; Ye, P.D.; Koester, S.J.; Lee, Y.H.; Avouris, P.; Wang, X.; Low, T. |
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Title |
Bandgap engineering of two-dimensional semiconductor materials |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
npj 2D Materials and Applications |
Abbreviated Journal |
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Volume |
4 |
Issue |
1 |
Pages |
29-21 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Semiconductors are the basis of many vital technologies such as electronics, computing, communications, optoelectronics, and sensing. Modern semiconductor technology can trace its origins to the invention of the point contact transistor in 1947. This demonstration paved the way for the development of discrete and integrated semiconductor devices and circuits that has helped to build a modern society where semiconductors are ubiquitous components of everyday life. A key property that determines the semiconductor electrical and optical properties is the bandgap. Beyond graphene, recently discovered two-dimensional (2D) materials possess semiconducting bandgaps ranging from the terahertz and mid-infrared in bilayer graphene and black phosphorus, visible in transition metal dichalcogenides, to the ultraviolet in hexagonal boron nitride. In particular, these 2D materials were demonstrated to exhibit highly tunable bandgaps, achieved via the control of layers number, heterostructuring, strain engineering, chemical doping, alloying, intercalation, substrate engineering, as well as an external electric field. We provide a review of the basic physical principles of these various techniques on the engineering of quasi-particle and optical bandgaps, their bandgap tunability, potentials and limitations in practical realization in future 2D device technologies. |
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Wos |
000565588500001 |
Publication Date |
2020-08-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2397-7132 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
604 |
Open Access |
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Notes |
; Discussions and interactions with D.R. Reichman, F. Tavazza, N.M.R. Peres, and K. Choudhary are gratefully acknowledged. A.C. acknowledges financial support by CNPq, through the PRONEX/FUNCAP and PQ programs. This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement No. 755655, ERCStG 2017 project 2D-TOPSENSE). Computational support from the Minnesota Supercomputing Institute (MSI) and EU Graphene Flagship funding (Grant Graphene Core 2, 785219) is acknowledged. R.F. acknowledges support from the Netherlands Organization for Scientific Research (NWO) through the research program Rubicon with project number 680-50-1515. D.H., J.Z., and X.W. acknowledge support by National Natural Science Foundation of China 61734003, 61521001, 61704073, 51861145202, and 61851401, and National Key Basic Research Program of China 2015CB921600 and 2018YFB2200500. J.Z. and Z.L. acknowledge support by RG7/18, MOE2017-T2-2-136, MOE2018-T3-1-002, and A*Star QTE program. S.H.S. and Y.H.L. acknowledge the support from IBS-R011-D1. Y.D.K. is supported by Samsung Research and Incubation Funding Center of Samsung Electronics under Project Number SRFC-TB1803-04. S.J.K acknowledges financial support by the National Science Foundation (NSF), under award DMR-1921629. T.L. and J.G.A. acknowledge funding support from NSF/DMREF under Grant Agreement No. 1921629. S.-H.O. acknowledges support from the U.S. National Science Foundation (NSF ECCS 1809723) and Samsung Global Research Outreach (GRO) project. ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:172069 |
Serial |
6459 |
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Author |
Kamminga, M.E.; Batuk, M.; Hadermann, J.; Clarke, S.J. |
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Title |
Misfit phase (BiSe)1.10NbSe2 as the origin of superconductivity in niobium-doped bismuth selenide |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Communications Materials |
Abbreviated Journal |
Commun Mater |
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Volume |
1 |
Issue |
1 |
Pages |
82 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Topological superconductivity is of great contemporary interest and has been proposed in doped Bi<sub>2</sub>Se<sub>3</sub>, in which electron-donating atoms such as Cu, Sr or Nb have been intercalated into the Bi<sub>2</sub>Se<sub>3</sub>structure. For Nb<sub><italic>x</italic></sub>Bi<sub>2</sub>Se<sub>3</sub>, with<italic>T</italic><sub>c</sub> ~ 3 K, it is assumed in the literature that Nb is inserted in the van der Waals gap. However, in this work an alternative origin for the superconductivity in Nb-doped Bi<sub>2</sub>Se<sub>3</sub>is established. In contrast to previous reports, it is deduced that Nb intercalation in Bi<sub>2</sub>Se<sub>3</sub>does not take place. Instead, the superconducting behaviour in samples of nominal composition Nb<sub><italic>x</italic></sub>Bi<sub>2</sub>Se<sub>3</sub>results from the (BiSe)<sub>1.10</sub>NbSe<sub>2</sub>misfit phase that is present in the sample as an impurity phase for small<italic>x</italic>(0.01 ≤ <italic>x</italic> ≤ 0.10) and as a main phase for large<italic>x</italic>(<italic>x</italic> = 0.50). The structure of this misfit phase is studied in detail using a combination of X-ray diffraction and transmission electron microscopy techniques. |
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Wos |
000610580800001 |
Publication Date |
2020-11-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2662-4443 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
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Open Access |
OpenAccess |
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Notes |
M.E.K. was supported by the Netherlands Organisation for Scientific Research (NWO, grant code 019.181EN.003). We also acknowledge support from the EPSRC (EP/ R042594/1, EP/P018874/1, EP/M020517/1) and the Leverhulme Trust (RPG-2018-377). J.H. acknowledges support from the University of Antwerp through BOF Grant No. 31445. We thank DLS Ltd for beam time (EE18786), Dr Clare Murray for assistance on I11 and Dr Jon Wade from the Department of Earth Sciences, University of Oxford for performing the SEM measurements. We also thank Dr Michal Dušak and Dr Václav Petřiček for their advice concerning the use of the Jana2006 software. |
Approved |
Most recent IF: NA |
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Call Number |
EMAT @ emat @c:irua:176116 |
Serial |
6705 |
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Author |
Bafekry, A.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M. |
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Title |
Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
22 |
Issue |
4 |
Pages |
2249-2261 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In the present work, the effect of various embedded atom impurities on tuning electronic and magnetic properties of C3N4 and C4N3 nanosheets have been studied using first-principles calculations. Our calculations show that C3N4 is a semiconductor and it exhibits extraordinary electronic properties such as dilute-magnetic semiconductor (with H, F, Cl, Be, V, Fe and Co); metal (with N, P, Mg and Ca), half-metal (with Li, Na, K, Al, Sc, Cr, Mn, and Cu) and semiconductor (with O, S, B, C, Si, Ti, Ni and Zn) with the band gaps in the range of 0.3-2.0 eV depending on the species of embedded atom. The calculated electronic properties reveal that C4N3 is a half-metal and it retains half-metallic character with embedded H, O, S, F, B, N, P, Be, Mg, Al, Sc, V, Fe, Ni and Zn atoms. The substitution of Cl, C, Cr and Mn atoms create ferromagnetic-metal character in the C4N3 nanosheet, embedded Co and Cu atoms exhibit a dilute-magnetic semiconductor nature, and embedded Ti atoms result in the system becoming a semiconductor. Therefore, our results reveal the fact that the band gap and magnetism can be modified or induced by various atom impurities, thus, offering effective possibilities to tune the electronic and magnetic properties of C3N4 and C4N3 nanosheets. |
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Wos |
000510729400042 |
Publication Date |
2019-12-24 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
18 |
Open Access |
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Notes |
; This work has supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). B. Akgenc acknowledges financial support the Kirklareli University-BAP under the Project No 189 and TUBITAK ULAKBIM, High Performance and Grid Computing Center. ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:166553 |
Serial |
6476 |
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Author |
Slaets, J.; Aghaei, M.; Ceulemans, S.; Van Alphen, S.; Bogaerts, A. |
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Title |
CO2and CH4conversion in “real” gas mixtures in a gliding arc plasmatron: how do N2and O2affect the performance? |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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Volume |
22 |
Issue |
4 |
Pages |
1366-1377 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper we study dry reforming of methane (DRM) in a gliding arc plasmatron (GAP) in the presence of N<sub>2</sub>and O<sub>2</sub>. N<sub>2</sub>is added to create a stable plasma at equal fractions of CO<sub>2</sub>and CH<sub>4</sub>, and because emissions from industrial plants typically contain N<sub>2</sub>, while O<sub>2</sub>is added to enhance the process. We test different gas mixing ratios to evaluate the conversion and energy cost. We obtain conversions between 31 and 52% for CO<sub>2</sub>and between 55 and 99% for CH<sub>4</sub>, with total energy costs between 3.4 and 5.0 eV per molecule, depending on the gas mixture. This is very competitive when benchmarked with the literature. In addition, we present a chemical kinetics model to obtain deeper insight in the underlying plasma chemistry. This allows determination of the major reaction pathways to convert CO<sub>2</sub>and CH<sub>4</sub>, in the presence of O<sub>2</sub>and N<sub>2</sub>, into CO and H<sub>2</sub>. We show that N<sub>2</sub>assists in the CO<sub>2</sub>conversion, but part of the applied energy is also wasted in N<sub>2</sub>excitation. Adding O<sub>2</sub>enhances the CH<sub>4</sub>conversion, and lowers the energy cost, while the CO<sub>2</sub>conversion remains constant, and only slightly drops at the highest O<sub>2</sub>fractions studied, when CH<sub>4</sub>is fully oxidized into CO<sub>2</sub>. |
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Wos |
000518034000032 |
Publication Date |
2020-01-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9262 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
H2020 European Research Council, 810182 ; Fonds Wetenschappelijk Onderzoek, GoF9618n 12M7118N ; We acknowledge financial support from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), and the FWO postdoctoral fellowship of M. A. (Grant number 12M7118N). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. |
Approved |
Most recent IF: 9.8; 2020 IF: 9.125 |
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Call Number |
PLASMANT @ plasmant @c:irua:167136 |
Serial |
6339 |
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Author |
Rutten, I.; Daems, D.; Lammertyn, J. |
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Title |
Boosting biomolecular interactions through DNA origami nano-tailored biosensing interfaces |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Materials Chemistry B |
Abbreviated Journal |
J Mater Chem B |
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Volume |
8 |
Issue |
16 |
Pages |
3606-3615 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The interaction between a bioreceptor and its target is key in developing sensitive, specific and robust diagnostic devices. Suboptimal interbioreceptor distances and bioreceptor orientation on the sensor surface, resulting from uncontrolled deposition, impede biomolecular interactions and lead to a decreased biosensor performance. In this work, we studied and implemented a 3D DNA origami design, for the first time comprised of assay specifically tailored anchoring points for the nanostructuring of the bioreceptor layer on the surface of disc-shaped microparticles in the continuous microfluidic environment of the innovative EvalutionTM platform. This bioreceptor immobilization strategy resulted in the formation of a less densely packed surface with reduced steric hindrance and favoured upward orientation. This increased bioreceptor accessibility led to a 4-fold enhanced binding kinetics and a 6-fold increase in binding efficiency compared to a directly immobilized non-DNA origami reference system. Moreover, the DNA origami nanotailored biosensing concept outperformed traditional aptamer coupling with respect to limit of detection (11 × improved) and signal-to-noise ratio (2.5 × improved) in an aptamer-based sandwich bioassay. In conclusion, our results highlight the potential of these DNA origami nanotailored surfaces to improve biomolecular interactions at the sensing surface, thereby increasing the overall performance of biosensing devices. The combination of the intrinsic advantages of DNA origami together with a smart design enables bottom-up nanoscale engineering of the sensor surface, leading towards the next generation of improved diagnostic sensing devices. |
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Wos |
000548186500032 |
Publication Date |
2020-01-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-750x; 2050-7518 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7 |
Times cited |
2 |
Open Access |
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Notes |
; We gratefully acknowledge financial support from Fund for Scientific Research (FWO, FWO-Flanders Doctoral grant Iene Rutten 1S30016N and FWO-Flanders Postdoctoral Fellow Devin Daems 12U1618N). We kindly thank MyCartis for access to their EvalutionTM platform, microparticle supplies and technical support. We would also like to thank Steven De Feyter and Joan Teyssandier (Molecular imaging and Photonics, Department of Chemistry, KU Leuven, Belgium) for providing the AFM facilities and technical support. We thank Peter Vangheluwe (Laboratory of Cellular Transport Systems, Department of Cellular and Molecular Medicine, KU Leuven) for access to their gel imaging system, Typhoon FLA 9000. ; |
Approved |
Most recent IF: 7; 2020 IF: 4.543 |
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Call Number |
UA @ admin @ c:irua:166104 |
Serial |
6462 |
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Author |
Spreitzer, M.; Klement, D.; Egoavil, R.; Verbeeck, J.; Kovac, J.; Zaloznik, A.; Koster, G.; Van Tendeloo, G.; Suvorov, D.; Rijnders, G. |
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Title |
Growth mechanism of epitaxial SrTiO3 on a (1 x 2) + (2 x 1) reconstructed Sr(1/2 ML)/Si(001) surface |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Materials Chemistry C |
Abbreviated Journal |
J Mater Chem C |
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Volume |
8 |
Issue |
2 |
Pages |
518-527 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Sub-monolayer control over the growth at silicon-oxide interfaces is a prerequisite for epitaxial integration of complex oxides with the Si platform, enriching it with a variety of functionalities. However, the control over this integration is hindered by the intense reaction of the constituents. The most suitable buffer material for Si passivation is metallic strontium. When it is overgrown with a layer of SrTiO3 (STO) it can serve as a pseudo-substrate for the integration with functional oxides. In our study we determined a mechanism for epitaxial integration of STO with a (1 x 2) + (2 x 1) reconstructed Sr(1/2 ML)/Si(001) surface using all-pulsed laser deposition (PLD) technology. A detailed analysis of the initial deposition parameters was performed, which enabled us to develop a complete protocol for integration, taking into account the peculiarities of the PLD growth, STO critical thickness, and process thermal budget, in order to kinetically trap the reaction between STO and Si and thus to minimize the thickness of the interface layer. The as-prepared oxide layer exhibits STO(001)8Si(001) out-of-plane and STO[110]8Si[100] in-plane orientation and together with recent advances in large-scale PLD tools these results represent a new technological solution for the implementation of oxide electronics on demand. |
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Wos |
000506852400036 |
Publication Date |
2019-10-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526; 2050-7534 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.4 |
Times cited |
12 |
Open Access |
OpenAccess |
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Notes |
; The research was financially supported by the Slovenian Research Agency (Project No. P2-0091, J2-9237) and Ministry of Education, Science and Sport of the Republic of Slovenia (SIOX projects). This work was also funded by the European Union Council under the 7th Framework Program grant no. NMP3-LA-2010-246102 IFOX. J. V. and G. V. T. acknowledge funding from the Fund for Scientific Research Flanders under project no. G.0044.13N. ; |
Approved |
Most recent IF: 6.4; 2020 IF: 5.256 |
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Call Number |
UA @ admin @ c:irua:165672 |
Serial |
6298 |
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Author |
de Jong, M.; Florea, A.; Daems, D.; Van Loon, J.; Samyn, N.; De Wael, K. |
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Title |
Electrochemical Analysis of Speedball-like Polydrug Samples |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Analyst |
Abbreviated Journal |
Analyst |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Product development |
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Abstract |
Increasing global production, trafficking and consumption of drugs of abuse cause an emerging threat to people’s health and safety. Electrochemical approaches have proven to be useful for on-site analysis of drugs of abuse. However, few attention has been focused on the analysis of polydrug samples, despite these samples causing severe health concerns, certainly when stimulants and depressants are combined, as is the case for Speedball, a mixture of cocaine and heroin. In this work, we provide solutions for the selective detection of cocaine (stimulant) in polydrug samples adulterated with heroin and codeine (depressants). The presence of either one of these compounds in cocaine street samples leads to an overlap with the cocaine signal in square-wave voltammetry measurements at unmodified carbon screen-printed electrodes, leading to inconclusive screening results in the field. The provided solutions to this problem consist of two parallel approaches: (i) cathodic pretreatment of the carbon screen-printed electrode surface prior to measurement in both alkaline and neutral conditions; (ii) electropolymerization of orthophenylenediamine on graphene modified carbon screen-printed electrodes prior to measurement in neutral conditions. Both strategies allow simultaneous detection of cocaine and heroin in speedball samples as well as simultaneous detection of cocaine and codeine. Implementing these strategies in portable devices holds great potential for significantly improved accuracy of on-site cocaine screening in polydrug samples. |
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Wos |
000568961600011 |
Publication Date |
2020-07-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-2654 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.2 |
Times cited |
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Open Access |
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Notes |
This work was supported by IOF-SBO and IOF-POC from University of Antwerp, Antwerp, Belgium; and VLAIO IM [HBC.2019.2181], Brussels, Belgium. |
Approved |
Most recent IF: 4.2; 2020 IF: 3.885 |
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Call Number |
AXES @ axes @c:irua:170444 |
Serial |
6395 |
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Author |
Thiruvottriyur Shanmugam, S.; Trashin, S.; De Wael, K. |
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Title |
Gold-sputtered microelectrodes with built-in gold reference and counter electrodes for electrochemical DNA detection |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Analyst |
Abbreviated Journal |
Analyst |
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Volume |
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Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Gold-sputtered microelectrodes with built-in gold reference and counter electrodes represent a promising platform for the development of disposable DNA sensors. Pretreating gold electrode surfaces and immobilization of DNA thereon is commonly employed in biosensing applications. However, with no scientific or practical guidelines to prepare a DNA sensor using these miniature gold-sputtered microelectrodes, cleaning and immobilization steps need to be systematically optimized and updated. In this work, we present efficient cleaning and modification of miniaturized gold-sputtered microelectrodes with thiolated DNA probes for DNA detection. Additional discussions on subtleties and nuances involved at each stage of pretreating and modifying gold-sputtered microelectrodes are included to present a robust, well-founded protocol. It was evident that the insights on cleaning polycrystalline gold disk electrodes with a benchmark electrode surface for DNA sensors, cannot be transferred to clean these miniature gold-sputtered microelectrodes. Therefore, a comparison between five different cleaning protocols was made to find the optimal one for gold-sputtered microelectrodes. Additionally, two principally different immobilization techniques for gold-sputtered microelectrode modification with thiolated ssDNA were compared i.e., immobilization through passive chemisorption and potential perturbation were compared in terms of thiol-specific attachment and thiol-unspecific adsorption through nitrogenous bases. The hybridization performance of these prepared electrodes was characterized by their sensitive complementary DNA capturing ability, detected by a standard alkaline phosphatase assay. Immobilization through passive chemisorption proved to be efficient in capturing the complementary target DNA with a detection limit of 0.14 nM and sensitivity of 9.38 A M−1 cm2. In general, this work presents a comprehensive understanding of cleaning, modification and performance of gold-sputtered microelectrodes with built-in gold reference and counter electrodes for both fundamental investigations and practical DNA sensing applications. |
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Wos |
000592315100017 |
Publication Date |
2020-09-17 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
0003-2654 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.2 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.2; 2020 IF: 3.885 |
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Call Number |
UA @ admin @ c:irua:172447 |
Serial |
6527 |
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Author |
Mazzeo, P.P.; Canossa, S.; Carraro, C.; Pelagatti, P.; Bacchi, A. |
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| |
Title |
Systematic coformer contribution to cocrystal stabilization: energy and packing trends |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Crystengcomm |
Abbreviated Journal |
Crystengcomm |
|
| |
Volume |
22 |
Issue |
43 |
Pages |
7341-7349 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Polycyclic aromatic compounds such as acridine and phenazine are popular molecular partners used in cocrystal synthesis. The intermolecular interactions occurring between coformers and their molecular partners dominate the cocrystal packing energy, but coformer self-interactions might participate with a constant non-negligible contribution to the overall packing energy stabilization. Two new acridine-based cocrystals have been mechanochemically synthesized, then fully characterized<italic>via</italic>DSC and SCXRD analyses. A statistical analysis in the CSD has been performed to evaluate the recurrent π–π stacking orientation of polycyclic coformers in all deposited acridine-based cocrystals, then extended to phenazine-base analogs. Packing energy calculations were performed on a selected cocrystal subset to quantify the contribution of the π–π interaction to the overall stabilization energy. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000589506600017 |
Publication Date |
2020-03-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
|
|
| |
ISSN |
1466-8033 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.1 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
European Cooperation in Science and Technology, CA18112 ; Ministero delle Politiche Agricole Alimentari e Forestali, PAC/Packaging Attivo Cristallino ; |
Approved |
Most recent IF: 3.1; 2020 IF: 3.474 |
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| |
Call Number |
EMAT @ emat @c:irua:174262 |
Serial |
6661 |
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| Permanent link to this record |
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| |
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Author |
Bafekry, A.; Stampfl, C.; Akgenc, B.; Mortazavi, B.; Ghergherehchi, M.; Nguyen, C.V. |
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| |
Title |
Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
22 |
Issue |
11 |
Pages |
6418-6433 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic and magnetic properties of C6N6 and C6N8 monolayers and lead to extraordinary and multifarious electronic properties, such as metallic, half-metallic, spin-glass semiconductor and dilute-magnetic semiconductor behaviour. Our results reveal that the H atom concentration dramatically affects the C6N6 monolayer. On increasing the H coverage, the impurity states also increase due to H atoms around the Fermi-level. C6N6 shows metallic character when the H atom concentration reaches 6.25%. Moreover, the effect of charge on the electronic properties of both Cr@C6N6 and C@C6N8 is also studied. Cr@C6N6 is a ferromagnetic metal with a magnetic moment of 2.40 mu(B), and when 0.2 electrons are added and removed, it remains a ferromagnetic metal with a magnetic moment of 2.57 and 2.77 mu(B), respectively. Interestingly, one can observe a semi-metal, in which the VBM and CBM in both spin channels touch each other near the Fermi-level. C@C6N8 is a semiconductor with a nontrivial band gap. When 0.2 electrons are removed, it remains metallic, and under excess electronic charge, it exhibits half-metallic behaviour. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000523409400037 |
Publication Date |
2020-02-20 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.3 |
Times cited |
17 |
Open Access |
|
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| |
Notes |
; This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
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| |
Call Number |
UA @ admin @ c:irua:168617 |
Serial |
6504 |
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| Permanent link to this record |
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| |
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Author |
Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D. |
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| |
Title |
First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
22 |
Issue |
27 |
Pages |
15354-15364 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000549894000018 |
Publication Date |
2020-06-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
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| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.3 |
Times cited |
18 |
Open Access |
|
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| |
Notes |
; This work was partially supported by the financial support from the Natural Science Foundation of China (Grant No. 11904203) and the Fundamental Research Funds of Shandong University (Grant No. 2019GN065). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
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| |
Call Number |
UA @ admin @ c:irua:171235 |
Serial |
6522 |
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| Permanent link to this record |
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Author |
Paulus, A.; Hendrickx, M.; Bercx, M.; Karakulina, O.M.; Kirsanova, M.A.; Lamoen, D.; Hadermann, J.; Abakumov, A.M.; Van Bael, M.K.; Hardy, A. |
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| |
Title |
An in-depth study of Sn substitution in Li-rich/Mn-rich NMC as a cathode material for Li-ion batteries |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal of the Chemical Society : Dalton transactions |
Abbreviated Journal |
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|
| |
Volume |
49 |
Issue |
30 |
Pages |
10486-10497 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Layered Li-rich/Mn-rich NMC (LMR-NMC) is characterized by high initial specific capacities of more than 250 mA h g(-1), lower cost due to a lower Co content and higher thermal stability than LiCoO2. However, its commercialisation is currently still hampered by significant voltage fade, which is caused by irreversible transition metal ion migration to emptied Li positionsviatetrahedral interstices upon electrochemical cycling. This structural change is strongly correlated with anionic redox chemistry of the oxygen sublattice and has a detrimental effect on electrochemical performance. In a fully charged state, up to 4.8 Vvs.Li/Li+, Mn4+ is prone to migrate to the Li layer. The replacement of Mn4+ for an isovalent cation such as Sn4+ which does not tend to adopt tetrahedral coordination and shows a higher metal-oxygen bond strength is considered to be a viable strategy to stabilize the layered structure upon extended electrochemical cycling, hereby decreasing voltage fade. The influence of Sn4+ on the voltage fade in partially charged LMR-NMC is not yet reported in the literature, and therefore, we have investigated the structure and the corresponding electrochemical properties of LMR-NMC with different Sn concentrations. We determined the substitution limit of Sn4+ in Li1.2Ni0.13Co0.13Mn0.54-xSnxO2 by powder X-ray diffraction and transmission electron microscopy to be x approximate to 0.045. The limited solubility of Sn is subsequently confirmed by density functional theory calculations. Voltage fade for x= 0 andx= 0.027 has been comparatively assessed within the 3.00 V-4.55 V (vs.Li/Li+) potential window, from which it is concluded that replacing Mn4+ by Sn4+ cannot be considered as a viable strategy to inhibit voltage fade within this window, at least with the given restricted doping level. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000555330900018 |
Publication Date |
2020-07-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0300-9246; 1477-9226; 1472-7773 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
; The authors acknowledge Research Foundation Flanders (FWO) project number G040116N for funding. The authors are grateful to Dr Ken Elen and Greet Cuyvers (imo-imomec, UHasselt and imec) for respectively preliminary PXRD measurements and performing ICP-AES on the monometal precursors. Dr Dmitry Rupasov (Skolkovo Institute of Science and Technology) is acknowledged for performing TGA measurements on the metal sulfate precursors. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4; 2020 IF: 4.029 |
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| |
Call Number |
UA @ admin @ c:irua:171149 |
Serial |
6450 |
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| Permanent link to this record |
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Author |
Rouwenhorst, K.H.R.; Engelmann, Y.; van ‘t Veer, K.; Postma, R.S.; Bogaerts, A.; Lefferts, L. |
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Title |
Plasma-driven catalysis: green ammonia synthesis with intermittent electricity |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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| |
Volume |
22 |
Issue |
19 |
Pages |
6258-6287 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
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| |
Abstract |
Ammonia is one of the most produced chemicals, mainly synthesized from fossil fuels for fertilizer applications. Furthermore, ammonia may be one of the energy carriers of the future, when it is produced from renewable electricity. This has spurred research on alternative technologies for green ammonia production. Research on plasma-driven ammonia synthesis has recently gained traction in academic literature. In the current review, we summarize the literature on plasma-driven ammonia synthesis. We distinguish between mechanisms for ammonia synthesis in the presence of a plasma, with and without a catalyst, for different plasma conditions. Strategies for catalyst design are discussed, as well as the current understanding regarding the potential plasma-catalyst synergies as function of the plasma conditions and their implications on energy efficiency. Finally, we discuss the limitations in currently reported models and experiments, as an outlook for research opportunities for further unravelling the complexities of plasma-catalytic ammonia synthesis, in order to bridge the gap between the currently reported models and experimental results. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000575015700002 |
Publication Date |
2020-09-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1463-9262 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.8 |
Times cited |
4 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 9.8; 2020 IF: 9.125 |
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Call Number |
PLASMANT @ plasmant @c:irua:172671 |
Serial |
6430 |
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| Permanent link to this record |
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Author |
Reguera, J.; Flora, T.; Winckelmans, N.; Rodriguez-Cabello, J.C.; Bals, S. |
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Title |
Self-assembly of Janus Au:Fe₃O₄ branched nanoparticles. From organized clusters to stimuli-responsive nanogel suprastructures |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nanoscale Advances |
Abbreviated Journal |
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| |
Volume |
2 |
Issue |
6 |
Pages |
2525-2530 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Janus nanoparticles offer enormous possibilities through a binary selective functionalization and dual properties. Their self-assembly has attracted strong interest due to their potential as building blocks to obtain molecular colloids, supracrystals and well-organized nanostructures that can lead to new functionalities. However, this self-assembly has been focused on relatively simple symmetrical morphologies, while for complex nanostructures this process has been unexplored. Here, we study the assembly of plasmonic-magnetic Janus nanoparticles with a branched (nanostar) – sphere morphology. The branched morphology enhances their plasmonic properties in the near-infrared region and therefore their applicability, but at the same time constrains their self-assembly capabilities to obtain more organized or functional suprastructures. We describe the self-assembly of these nanoparticles after amphiphilic functionalization. The role of the nanoparticle branching, as well as the size of the polymer-coating, is explored. We show how the use of large molecular weight stabilizing polymers can overcome the anisotropy of the nanoparticles producing a change in the morphology from small clusters to larger quasi-cylindrical nanostructures. Finally, the Janus nanoparticles are functionalized with a thermo-responsive elastin-like recombinamer. These nanoparticles undergo reversible self-assembly in the presence of free polymer giving rise to nanoparticle-stabilized nanogel-like structures with controlled size, providing the possibility to expand their applicability to multi-stimuli controlled self-assembly. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000543283200032 |
Publication Date |
2020-04-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2516-0230 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.7 |
Times cited |
10 |
Open Access |
OpenAccess |
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Notes |
; J. R. acknowledges the.nancial support of Basque Country Elkartek-KK-2019/ 00101. T. F. and J. C. R-C acknowledge the funding from the European Commission (NMP-2014-646075), the Spanish Government (PCIN-2015-010 (FunBioPlas), MAT2016-78903-R), Junta de Castilla y Leon (VA317P18) and Centro en Red de Medicina Regenerativa y Terapia Celular de Castilla y Leon. ; |
Approved |
Most recent IF: 4.7; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:170773 |
Serial |
6600 |
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| Permanent link to this record |
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Author |
Dubinina, T.V.; Moiseeva, E.O.; Astvatsaturov, D.A.; Borisova, N.E.; Tarakanov, P.A.; Trashin, S.A.; De Wael, K.; Tomilova, L.G. |
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Title |
Novel 2-naphthyl substituted zinc naphthalocyanine : synthesis, optical, electrochemical and spectroelectrochemical properties |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
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| |
Volume |
44 |
Issue |
19 |
Pages |
7849-7857 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
New zinc naphthalocyanine with bulky 2-naphthyl groups was obtained. Aggregation drastically influences its optical and electrochemical behavior. Spectroelectrochemistry helps to establish the oxidation potential and reveals unusual color change. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000536157700023 |
Publication Date |
2020-04-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1144-0546 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
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Notes |
; Synthesis, identification and optical studies of target compounds were supported by the Russian Science Foundation Grant No 19-73-00099. Electrochemical and spectroelectrochemical measurements were supported by ERA.Net RUS Plus Plasmon Electrolight and FWO funding (RFBR No 18-53-76006 ERA). Fluorescence studies were supported by the Council under the President of the Russian Federation for State Support of Young Scientists and Leading Scientific Schools (Grant MD-3847.2019.3). The NMR spectroscopic measurements were carried out in the Laboratory of Magnetic Tomography and Spectroscopy, Faculty of Fundamental Medicine of Moscow State University. ; |
Approved |
Most recent IF: 3.3; 2020 IF: 3.269 |
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Call Number |
UA @ admin @ c:irua:168952 |
Serial |
6570 |
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Author |
Bafekry, A.; Nguyen, C.; Obeid, M.M.; Ghergherehchi, M. |
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Title |
Modulating the electro-optical properties of doped C₃N monolayers and graphene bilayersviamechanical strain and pressure |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
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Volume |
44 |
Issue |
36 |
Pages |
15785-15792 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this work, we investigated systematically the electronic and optical properties of B doped C3N monolayers as well as B and N doped graphene bilayers (BN-Gr@2L). We found that the doping of B atoms leads to an enlarged band gap of the C3N monolayer and when the dopant concentration reaches 12.5%, an indirect-to-direct band gap switching occurs. In addition, with co-doping of B and N atoms on the graphene monolayer in the hexagonal configuration, an electronic transition from semi-metal to semiconductor occurs. Our optical results for B-C3N show a broad absorption spectrum in a wide visible range starting from 400 nm to 1000 nm with strong absorption intensity, making it a suitable candidate for nanoelectronic and optoelectronic applications. Interestingly, a transition from semi-metal to semiconductor emerges in the graphene monolayer with doping of B and N atoms. Furthermore, our results demonstrate that the in-plane strain and out-of-plane strain (pressure) can modulate the band gap of the BN-Gr@2L. The controllable electronic properties and optical features of the doped graphene bilayer by strain engineering may facilitate their practical performance for various applications in future. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000571972400054 |
Publication Date |
2020-08-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
1144-0546 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
7 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 3.269 |
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Call Number |
UA @ admin @ c:irua:171936 |
Serial |
6561 |
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Author |
Payne, L.M.; Albrecht, W.; Langbein, W.; Borri, P. |
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Title |
The optical nanosizer – quantitative size and shape analysis of individual nanoparticles by high-throughput widefield extinction microscopy |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Nanoparticles are widely utilised for a range of applications, from catalysis to medicine, requiring accurate knowledge of their size and shape. Current techniques for particle characterisation are either not very accurate or time consuming and expensive. Here we demonstrate a rapid and quantitative method for particle analysis based on measuring the polarisation-resolved optical extinction cross-section of hundreds of individual nanoparticles using wide-field microscopy, and determining the particle size and shape from the optical properties. We show measurements on three samples consisting of nominally spherical gold nanoparticles of 20 nm and 30 nm diameter, and gold nanorods of 30 nm length and 10 nm diameter. Nanoparticle sizes and shapes in three dimensions are deduced from the measured optical cross-sections at different wavelengths and light polarisation, by solving the inverse problem, using an ellipsoid model of the particle polarisability in the dipole limit. The sensitivity of the method depends on the experimental noise and the choice of wavelengths. We show an uncertainty down to about 1 nm in mean diameter, and 10% in aspect ratio when using two or three color channels, for a noise of about 50 nm<sup>2</sup>in the measured cross-section. The results are in good agreement with transmission electron microscopy, both 2D projection and tomography, of the same sample batches. Owing to its combination of experimental simplicity, ease of access to statistics over many particles, accuracy, and geometrical particle characterisation in 3D, this “optical nanosizer” method has the potential to become the technique of choice for quality control in next-generation particle manufacturing. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000558928800022 |
Publication Date |
2020-07-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
This work was supported by a Welsh Government Life Sciences Bridging Fund (grant LSBF/R6-005) and by the UK EPSRC (grant no. EP/I005072/1 and EP/M028313/1). PB acknowledges the Royal Society for her Wolfson research merit award (grant WM140077). The authors acknowledge funding from the European Commission (Grant EUSMI E191000350). WA acknowledges an Individual Fellowship from the Marie Sklodowska-Curie actions (MSCA) under the EU’s Horizon 2020 program (Grant 797153, SOPMEN), and Sara Bals for supporting the STEM measurements. The bright-field TEM was performed by Thomas Davies at Cardiff University. We acknowledge Attilio Zilli for helpful discussions and contributions in calculating the relative field strengths in the illumination and finite-element simulation of cross-sections shown in the ESI.† We acknowledge Iestyn Pope for technical support of the optical equipment. |
Approved |
Most recent IF: 6.7; 2020 IF: 7.367 |
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Call Number |
UA @ lucian @c:irua:170485 |
Serial |
6397 |
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| Permanent link to this record |
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Author |
Bekaert, J.; Sevik, C.; Milošević, M.V. |
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Title |
First-principles exploration of superconductivity in MXenes |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
12 |
Issue |
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Pages |
17354-17361 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
MXenes are an emerging class of two-dimensional materials, which in their thinnest limit consist of a monolayer of carbon or nitrogen (X) sandwiched between two transition metal (M) layers. We have systematically searched for superconductivity among MXenes for a range of transition metal elements, based on a full first-principles characterization in combination with the Eliashberg formalism. Thus, we identified six superconducting MXenes: three carbides (Mo2C, W2C and Sc2C) and three nitrides (Mo2N, W2N and Ta2N). The highest critical temperature of similar to 16 K is found in Mo2N, for which a successful synthesis method has been established [Urbankowskiet al.,Nanoscale, 2017,9, 17722-17730]. Moreover, W2N presents a novel case of competing superconducting and charge density wave phases. |
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Place of Publication |
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Language |
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Wos |
000563481700017 |
Publication Date |
2020-08-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
15 |
Open Access |
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Notes |
; This work is supported by The Scientific and Technological Research Council of Turkey (TUBITAK) under the contract number COST-118F187, the Air Force Office of Scientific Research under award number FA9550-19-1-7048, by Research Foundation-Flanders (FWO) and the University of Antwerp (BOF). The collaboration was fostered by COST action NANOCOHYBRI (CA16218). Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. J. B. acknowledges support of a postdoctoral fellowship of the FWO. ; |
Approved |
Most recent IF: 6.7; 2020 IF: 7.367 |
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Call Number |
UA @ admin @ c:irua:171988 |
Serial |
6521 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Nguyen, C., V; Goudarzi, A.; Ghergherehchi, M.; Shafieirad, M. |
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Title |
Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
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| |
Volume |
10 |
Issue |
46 |
Pages |
27743-27751 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of C(6)N(6)and C6N8. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of C(6)N(6)monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect. Also, a C atom doped in C(6)N(8)monolayer shows semi-metal nature under compression strains larger than -2%. Our results propose that Mg or Ca doped into strained C(6)N(6)may exhibit small band gaps in the range of 10-30 meV. In addition, a magnetic-to-nonmagnetic phase transition can occur under large tensile strains in the Ca doped C(6)N(8)monolayer. Our results highlight the electronic properties and magnetism of C(6)N(6)and C(6)N(8)monolayers. Our results show that the electronic properties can be effectively modified by atom doping and mechanical strain, thereby offering new possibilities to tailor the electronic and magnetic properties of C(6)N(6)and C(6)N(8)carbon nitride monolayers. |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000553911800053 |
Publication Date |
2020-07-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
11 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
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Call Number |
UA @ admin @ c:irua:172111 |
Serial |
6553 |
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Author |
Bafekry, A.; Shojaei, F.; Obeid, M.M.; Ghergherehchi, M.; Nguyen, C.; Oskouian, M. |
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Title |
Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
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| |
Volume |
10 |
Issue |
53 |
Pages |
31894-31900 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.4 eV. Our results show that the indirect bandgap decreases as the number of layers increases, and when the number of layers is more than six layers, direct-to-indirect bandgap switching occurs. The SiBi bilayer is found to be very sensitive to an E-field. The bandgap monotonically decreases in response to uniaxial and biaxial compressive strain, and reaches 0.2 eV at 5%, while at 6%, the semiconductor becomes a metal. For both uniaxial and biaxial tensile strains, the material remains a semiconductor and indirect-to-direct bandgap transition occurs at a strain of 3%. Compared to a SiBi monolayer with a layer thickness of 4.89 angstrom, the bandgap decreases with either increasing or decreasing layer thickness, and at a thicknesses of 4.59 to 5.01 angstrom, the semiconductor-to-metal transition happens. In addition, under pressure, the semiconducting character of the SiBi bilayer with a 0.25 eV direct bandgap is preserved. Our results demonstrate that the SiBi nanosheet is a promising candidate for designing high-speed low-dissipation devices. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000565206400027 |
Publication Date |
2020-09-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
8 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant, funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
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Call Number |
UA @ admin @ c:irua:172045 |
Serial |
6644 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Shojai, F.; Hoat, D.M.; Shahrokhi, M.; Ghergherehchi, M.; Nguyen, C. |
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Title |
The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
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Volume |
10 |
Issue |
51 |
Pages |
30398-30405 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Herein, by using first-principles calculations, we demonstrate a two-dimensional (2D) of XSb (X = Si, Ge, and Sn) monolayers that have a honey-like crystal structure. The structural, mechanical, electronic, thermoelectric efficiency, and optical properties of XSb monolayers are studied.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggests their good thermal and dynamical stabilities. The mechanical properties of XSb monolayers shows that the monolayers are considerably softer than graphene, and their in-plane stiffness decreases from SiSb to SnSb. Our results shows that the single layers of SiSb, GeSb and SnSb are semiconductor with band gap of 1.48, 0.77 and 0.73 eV, respectively. The optical analysis illustrate that the first absorption peaks of the SiSb, GeSb and SnSb monolayers along the in-plane polarization are located in visible range of light which may serve as a promising candidate to design advanced optoelectronic devices. Thermoelectric properties of the XSb monolayers, including Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor and figure of merit are calculated as a function of doping level at temperatures of 300 K and 800 K. Between the studied two-dimensional materials (2DM), SiSb single layer may be the most promising candidate for application in the thermoelectric generators. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000561344000009 |
Publication Date |
2020-08-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
2 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
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Call Number |
UA @ admin @ c:irua:172074 |
Serial |
6624 |
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Author |
Grubova, I.Y.; Surmeneva, M.A.; Surmenev, R.A.; Neyts, E.C. |
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Title |
Effect of van der Waals interactions on the adhesion strength at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
RSC advances |
Abbreviated Journal |
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Volume |
10 |
Issue |
62 |
Pages |
37800-37805 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Hydroxyapatite (HAP) is frequently used as biocompatible coating on Ti-based implants. In this context, the HAP-Ti adhesion is of crucial importance. Here, we report ab initio calculations to investigate the influence of Si incorporation into the amorphous calcium-phosphate (a-HAP) structure on the interfacial bonding mechanism between the a-HAP coating and an amorphous titanium dioxide (a-TiO2) substrate, contrasting two different density functionals: PBE-GGA, and DFT-D3, which are capable of describing the influence of the van der Waals (vdW) interactions. In particular, we discuss the effect of dispersion on the work of adhesion (W-ad), equilibrium geometries, and charge density difference (CDD). We find that replacement of P by Si in a-HAP (a-Si-HAP) with the creation of OH vacancies as charge compensation results in a significant increase in the bond strength between the coating and substrate in the case of using the PBE-GGA functional. However, including the vdW interactions shows that these forces considerably contribute to the W-ad. We show that the difference (W-ad – W-ad(vdW)) is on average more than 1.1 J m(-2) and 0.5 J m(-2) for a-HAP/a-TiO2 and a-Si-HAP/a-TiO2, respectively. These results reveal that including vdW interactions is essential for accurately describing the chemical bonding at the a-HAP/a-TiO2 interface. |
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Place of Publication |
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Wos |
000583523300025 |
Publication Date |
2020-10-14 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
; The authors gratefully acknowledge financial support from the Russian president's grant MK-330.2020.8 and BOF Fellowships for International Joint PhD students funded by University of Antwerp (UAntwerp, project number 32545). The work was carried out at Tomsk Polytechnic University within the framework of Tomsk Polytechnic University Competitiveness Enhancement Program grant and in part using the Turing HPC infrastructure of the CalcUA core facility of the UAntwerp, a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerp, Belgium. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:173603 |
Serial |
6499 |
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| Permanent link to this record |
