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Author Ding, L.; Orekhov, A.; Weng, Y.; Jia, Z.; Idrissi, H.; Schryvers, D.; Muraishi, S.; Hao, L.; Liu, Q.
Title Study of the Q′ (Q)-phase precipitation in Al–Mg–Si–Cu alloys by quantification of atomic-resolution transmission electron microscopy images and atom probe tomography Type A1 Journal article
Year 2019 Publication Journal of materials science Abbreviated Journal J Mater Sci
Volume 54 Issue 10 Pages 7943-7952
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The precipitation mechanism of the Q phase in Al-Mg-Si-Cu alloys has long been the subject of ambiguity and debate since its metastable phase (Q 0) has the same crystal structure and similar lattice parameters as its equilibrium counterparts. In the present work, the evolution of the Q 0 (Q) phase during aging is studied by combination of quantitative atomic-resolution scanning transmission electron microscopy and atom probe tomography. It was found that the transformation from the Q 0 to the Q phase involves changes of the occupancy of Al atoms in atomic columns of the Q 0 (Q) phase. The Al atoms incorporated in the Cu, Si and Mg columns are gradually released into the Al matrix, while mixing between Cu and Si atoms occurs in the Si columns. This transformation process is mainly attributed to the low lattice misfit of the equilibrium Q phase. Besides, the formation of various compositions of the Q phase is due to the different occupancy in the atomic columns of the Q phase. The occupancy changes in the columns of the Q phase are kinetically controlled and are strongly influenced by the alloy composition and aging temperature.
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Publisher Place of Publication Editor
Language Wos 000460069500043 Publication Date 2019-02-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-2461 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.599 Times cited 1 Open Access (up) Not_Open_Access
Notes Special major R & D Projects for Key Technology Innovation of Key Industries in Chongqing, cstc2017zdcy-zdzxX0006 ; Fundamental Research Funds for the Central Universities of China, 2018CDGFCL0002 106112017CDJQJ308822 ; Belgian National Fund for Scientific Research; the National Natural Science Foundation of China, 51871035 ; This work was supported by the Special major R & D Projects for Key Technology Innovation of Key Industries in Chongqing (Grant No. cstc2017zdcyzdzxX0006), the Fundamental Research Funds for the Central Universities of China (Grant No. 2018CDGFCL0002), the National Natural Science Foundation of China (Grant No. 51871035) and the Foundation for Innovative Research Groups J Mater Sci National Natural Science Foundation of China (Grant No. 51421001). H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). Approved Most recent IF: 2.599
Call Number EMAT @ emat @UA @ admin @ c:irua:158112 Serial 5158
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Author Gasparotto, A.; Maccato, C.; Carraro, G.; Sada, C.; Štangar, U.L.; Alessi, B.; Rocks, C.; Mariotti, D.; La Porta, A.; Altantzis, T.; Barreca, D.
Title Surface Functionalization of Grown-on-Tip ZnO Nanopyramids: From Fabrication to Light-Triggered Applications Type A1 Journal Article
Year 2019 Publication Acs Applied Materials & Interfaces Abbreviated Journal Acs Appl Mater Inter
Volume 11 Issue 17 Pages 15881-15890
Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Abstract We report on a combined chemical vapor deposition (CVD)/radio frequency (RF) sputtering synthetic strategy for the controlled surface modification of ZnO nanostructures by Ti-containing species. Specifically, the proposed approach consists in the CVD of grown-on-tip ZnO nanopyramids, followed by titanium RF sputtering under mild conditions. The results obtained by a thorough characterization demonstrate the successful ZnO surface functionalization with dispersed Ti-containing species in low amounts. This phenomenon, in turn, yields a remarkable enhancement of photoactivated superhydrophilic behavior, self-cleaning ability, and photocatalytic performances in comparison to bare ZnO. The reasons accounting for such an improvement are unravelled by a multitechnique analysis, elucidating the interplay between material chemico-physical properties and the corresponding functional behavior. Overall, the proposed strategy stands as an amenable tool for the mastering of semiconductor-based functional nanoarchitectures through ad hoc engineering of the system surface.
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Publisher Place of Publication Editor
Language Wos 000466988800078 Publication Date 2019-04-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1944-8244 ISBN Additional Links
Impact Factor 7.504 Times cited 1 Open Access (up) Not_Open_Access
Notes The research leading to these results has received financial support from Padova University ACTION postdoc fellowship, DOR 2016-2018, P-DiSC #03BIRD2016-UNIPD projects, and HERALD COST Action MP1402-37831. The support from EPSRC (awards EP/R008841/1 and EP/M024938/1) as well as from the Slovenian Research Agency (research core funding No. P1-0134) is also recognized. T.A. acknowledges a postdoctoral grant from the Research Foundation Flanders (FWO, Belgium). The authors are grateful to Dr. Sebastiano Pianta (Department of Chemical Sciences, Padova University, Italy) for experimental assistance. Approved Most recent IF: 7.504
Call Number EMAT @ emat @ Serial 5185
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Author Tan, X.; McCabe, E.E.; Orlandi, F.; Manuel, P.; Batuk, M.; Hadermann, J.; Deng, Z.; Jin, C.; Nowik, I.; Herber, R.; Segre, C.U.; Liu, S.; Croft, M.; Kang, C.-J.; Lapidus, S.; Frank, C.E.; Padmanabhan, H.; Gopalan, V.; Wu, M.; Li, M.-R.; Kotliar, G.; Walker, D.; Greenblatt, M.
Title MnFe0.5Ru0.5O3 : an above-room-temperature antiferromagnetic semiconductor Type A1 Journal article
Year 2019 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C
Volume 7 Issue 3 Pages 509-522
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A transition-metal-only MnFe0.5Ru0.5O3 polycrystalline oxide was prepared by a reaction of starting materials MnO, MnO2, Fe2O3, RuO2 at 6 GPa and 1873 K for 30 minutes. A combination of X-ray and neutron powder diffraction refinements indicated that MnFe0.5Ru0.5O3 adopts the corundum (alpha-Fe2O3) structure type with space group R (3) over barc, in which all metal ions are disordered. The centrosymmetric nature of the MnFe0.5Ru0.5O3 structure is corroborated by transmission electron microscopy, lack of optical second harmonic generation, X-ray absorption near edge spectroscopy, and Mossbauer spectroscopy. X-ray absorption near edge spectroscopy of MnFe0.5Ru0.5O3 showed the oxidation states of Mn, Fe, and Ru to be 2+/3+, 3+, and similar to 4+, respectively. Resistivity measurements revealed that MnFe0.5Ru0.5O3 is a semiconductor. Magnetic measurements and magnetic structure refinements indicated that MnFe0.5Ru0.5O3 orders antiferromagnetically around 400 K, with magnetic moments slightly canted away from the c axis. Fe-57 Mossbauer confirmed the magnetic ordering and Fe3+ (S = 5/2) magnetic hyperfine splitting. First principles calculations are provided to understand the electronic structure more thoroughly. A comparison of synthesis and properties of MnFe0.5Ru0.5O3 and related corundum Mn2BB'O-6 derivatives is discussed.
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Publisher Place of Publication Editor
Language Wos 000458780300004 Publication Date 2018-11-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7526; 2050-7534 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.256 Times cited 1 Open Access (up) Not_Open_Access
Notes ; M. G. thanks the NSF-DMR-1507252 grant of the United States. X. T. was supported by the “Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy'' under DOE Grant No. DE-FOA-0001276. G. K. and C. J. K. were supported by the Air Force Office of Scientific Research. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. EEM is grateful to the Leverhulme Trust (RPG-2017-362). M. R. Li and M. X. Wu are supported by the ”One Thousand Youth Talents'' Program of China. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Part of this research used the ISS, 8-ID and TES, 8-BM beamlines at the National Synchrotron Light Source II (NSLS-II), a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Brookhaven National Laboratory under Contract No. DE-SC0012704. Without the valuable aid/support of the NSLS-II staff scientists Eli Stavitski, Klaus Attenkofer, and Paul Northrup this phase of the work could not have been performed. The work at IOPCAS was supported by NSF & MOST of China through research projects. H. R. and V. G. acknowledge NSF-MRSEC Center for Nanoscale Science at Penn State through the grant number DMR-1420620. The authors would like to thank Ms Jean Hanley at Lamont-Doherty Earth Observatory in Columbia University for making the high-pressure assemblies. The authors acknowledge the science and technology facility council (STFC) UK for the provision of neutron beam time. The authors would like to thank Daniel Nye for help on the Rigaku SmartLab X-ray diffractometer instrument in the Materials Characterization Laboratory at the ISIS Neutron and Muon Source. ; Approved Most recent IF: 5.256
Call Number UA @ admin @ c:irua:157564 Serial 5264
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Author Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G.
Title A systematic study of various 2D materials in the light of defect formation and oxidation Type A1 Journal article
Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 21 Issue 3 Pages 1089-1099
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications.
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Publisher Place of Publication Editor
Language Wos 000456147000009 Publication Date 2018-12-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 1 Open Access (up) Not_Open_Access
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:156715 Serial 5267
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Author Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C.
Title Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study Type A1 Journal article
Year 2019 Publication Computational materials science Abbreviated Journal Comp Mater Sci
Volume 159 Issue 159 Pages 228-234
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper we employ first-principles calculations to investigate the effect of substitutional Si doping in the amorphous calcium-phosphate (a-HAP) structure on the work of adhesion, integral charge transfer, charge density difference and theoretical tensile strengths between an a-HAP coating and amorphous titanium dioxide (a-TiO2) substrate systemically. Our calculations demonstrate that substitution of a P atom by a Si atom in a-HAP (a-Si-HAP) with the creation of OH-vacancies as charge compensation results in a significant increase of the bonding strength of the coating to the substrate. The work of adhesion of the optimized Si-doped interfaces reaches a value of up to -2.52 J m(-2), which is significantly higher than for the stoichiometric a-HAP/a-TiO2. Charge density difference analysis indicates that the dominant interactions at the interface have significant covalent character, and in particular two Ti-O and three Ca-O bonds are formed for a-Si-HAP/a-TiO2 and one Ti-O and three Ca-O bonds for a-HAP/a-TiO2. From the stress-strain curve, the Young's modulus of a-Si-HAP/a-TiO2 is calculated to be about 25% higher than that of the a-HAP/a-TiO2, and the yielding stress is about 2 times greater than that of the undoped model. Our calculations therefore demonstrate that the presence of Si in the a-HAP structure strongly alters not only the bioactivity and resorption rates, but also the mechanical properties of the a-HAP/a-TiO2 interface. The results presented here provide an important theoretical insight into the nature of the chemical bonding at the a-HAP/a-TiO2 interface, and are particularly significant for the practical medical applications of HAP-based biomaterials.
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Publisher Place of Publication Editor
Language Wos 000457856900023 Publication Date 2018-12-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0927-0256 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.292 Times cited 1 Open Access (up) Not_Open_Access
Notes Approved Most recent IF: 2.292
Call Number UA @ admin @ c:irua:157480 Serial 5272
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Author Chen, C.; Sang, X.; Cui, W.; Xing, L.; Nie, X.; Zhu, W.; Wei, P.; Hu, Z.-Y.; Zhang, Q.; Van Tendeloo, G.; Zhao, W.
Title Atomic-resolution fine structure and chemical reaction mechanism of Gd/YbAl₃ thermoelectric-magnetocaloric heterointerface Type A1 Journal article
Year 2020 Publication Journal Of Alloys And Compounds Abbreviated Journal J Alloy Compd
Volume 831 Issue Pages 154722-154728
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Thermoelectric materials and magnetocaloric materials are promising candidates for solid-state refrigeration applications. The combination of thermoelectric and magnetocaloric effects could potentially lead to more efficient refrigeration techniques. We designed and successfully synthesized Gd/YbAl3 composites using a YbAl3 matrix with good low-temperature thermoelectric performance and Gd microspheres with a high magnetocaloric performance, using a sintering condition of 750 degrees C and 50 MPa. Using aberration-corrected scanning transmission electron microscopy (STEM), it was discovered that the heterointerface between Gd and YbAl 3 is composed of five sequential interfacial layers: GdAl3, GdAl2, GdAl, Gd3Al2, and Gd3Al. The diffusion of Al atoms plays a crucial role in the formation of these interfacial layers, while Yb or Gd do not participate in the interlayer diffusion. This work provides the essential structural information for further optimizing and designing high-performance composites for thermoelectric-magnetocaloric hybrid refrigeration applications. (C) 2020 Elsevier B.V. All rights reserved.
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Publisher Place of Publication Editor
Language Wos 000531727900005 Publication Date 2020-03-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-8388 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.2 Times cited 1 Open Access (up) Not_Open_Access
Notes ; This work was supported by National Natural Science Foundation of China (Nos. 11834012, 51620105014, 91963207, 91963122, 51902237) and National Key R&D Program of China (No. 2018YFB0703603, 2019YFA0704903, SQ2018YFE010905). EPMA experiments were performed at the Center for Materials Research and Testing of Wuhan University of Technology. The S/TEM work was performed at the Nanostructure Research Center (NRC), which is supported by the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX). ; Approved Most recent IF: 6.2; 2020 IF: 3.133
Call Number UA @ admin @ c:irua:169447 Serial 6455
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Author Wei, P.; Ke, B.; Xing, L.; Li, C.; Ma, S.; Nie, X.; Zhu, W.; Sang, X.; Zhang, Q.; Van Tendeloo, G.; Zhao, W.
Title Atomic-resolution interfacial structures and diffusion kinetics in Gd/Bi0.5Sb1.5Te3 magnetocaloric/thermoelectric composites Type A1 Journal article
Year 2020 Publication Materials Characterization Abbreviated Journal Mater Charact
Volume 163 Issue Pages 110240-110248
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The demand of a full solid-state cooling technology based on magnetocaloric and thermoelectric effects has led to a growing interest in screening candidate materials with high-efficiency cooling performance, which also stimulates the exploration of magnetocaloric/thermoelectric hybrid cooling materials. A series of Gd/Bi0.5Sb1.5Te3 composites was fabricated in order to develop the hybrid cooling technology. The chemical composition, phase structure and diffusion kinetics across the reaction layers in Gd/Bi0.5Sb1.5Te3 composites were analyzed at different reaction temperatures. Micro-area elemental analysis indicates that the formation of interfacial phases is dominated by the diffusion of Gd and Te while the diffusion of Bi and Sb is impeded. The interfacial phases, including GdTe2, GdTe3, and intermediate phases GdTex, are identified by atomic-resolution electron microscopy. The concentration modulation of Gd and Te is adapted by altering the stacking of the Te square-net sheets and the corrugated GdTe sheets. Boltzmann-Marano analysis was applied to reveal the diffusion kinetics of Gd and Te in the interfacial layers. The diffusion coefficients of Te in GdTe2 and GdTe3 are much higher than that of Gd while in GdTe the situation is reversed. This study provides a clear picture to understand the interfacial phase structures down to an atomic scale as well as the interfacial diffusion kinetics in Gd/Bi0.5Sb1.5Te3 hybrid cooling materials.
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Publisher Place of Publication Editor
Language Wos 000551341700045 Publication Date 2020-03-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1044-5803 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.7 Times cited 1 Open Access (up) Not_Open_Access
Notes ; This work was supported by National Natural Science Foundation of China (Nos. 91963122, 11834012, 51620105014, 51521001, 51902237), National Key Research and Development Program of China (No. 2018YFB0703603), the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX, 183101006). XRD and EPMA experiments were performed at the Center for Materials Research and Testing of Wuhan University of Technology. ; Approved Most recent IF: 4.7; 2020 IF: 2.714
Call Number UA @ admin @ c:irua:171317 Serial 6456
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Author Penders, A.; Konstantinovic, M.J.; Bosch, R.W.; Schryvers, D.
Title Crack initiation in tapered high Si stainless steel specimens : stress threshold analyses Type A1 Journal article
Year 2020 Publication Corrosion Engineering Science And Technology Abbreviated Journal Corros Eng Sci Techn
Volume Issue Pages 1-8
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Tapered specimens were used for an accelerated test technique to study the crack initiation of high Si stainless steel by means of constant elongation rate tensile testing in a simulated pressurised water reactor environment. Detailed crack density distributions were obtained by applying an advanced crack detection algorithm on iteratively displaced scanning electron microscopy pictures featuring stress corrosion cracks along the specimen's gauge length. By means of finite-element analysis, prominent peaks in the crack density graphs are demonstrated to be related to stress relief and stress build-up during the crack initiation phase. Intrinsic scatter related to the crack detection suggests that stress corrosion cracking is independent of the strain-rate for strain-rates lower than 10(-6 )s(-1). Based on the extrapolation to constant load conditions, the critical threshold value for the duplex high Si stainless steel is estimated to be around 580 MPa.
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Publisher Place of Publication Editor
Language Wos 000549651600001 Publication Date 2020-06-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1478-422x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.8 Times cited 1 Open Access (up) Not_Open_Access
Notes ; We would like to acknowledge ENGIE Electrabel for the financial support of this work under the contract number BSUEZ5500. ; Approved Most recent IF: 1.8; 2020 IF: 0.879
Call Number UA @ admin @ c:irua:171292 Serial 6478
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Author Pourbabak, S.; Verlinden, B.; Van Humbeeck, J.; Schryvers, D.
Title DSC cycling effects on phase transformation temperatures of micron and submicron grain Ni50.8Ti49.2 microwires Type A1 Journal article
Year 2020 Publication Shape memory and superelasticity Abbreviated Journal
Volume Issue Pages 1-10
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The effect of thermal cycling parameters on the phase transformation temperatures of micron and submicron grain size recrystallized Ni-Ti microwires was investigated. The suppression of martensitic transformation by thermal cycling was found to enhance when combined with room temperature aging between the cycles and enhances even more when aged at elevated temperature of 100 degrees C. While aging at room temperature alone has no clear effect on the martensitic transformation, elevated temperature aging at 100 degrees C alone suppresses the martensitic transformation. All aforementioned effects were found to be stronger in large grain samples than in small grain samples. Martensitic transformation suppression in all cases was in line with the formation of Ni4Ti3 precursors in the form of < 111 & rang;(B2) Ni clusters as concluded from the observed diffuse intensity in the electron diffraction patterns revealing short-range ordering enhancement. Performing thermal cycling in some different temperature ranges to separate the effect of martensitic transformation and high temperature range of DSC cycling revealed that both high temperature- and martensitic transformation-included cycles enhance the short-range ordering.
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Publisher Place of Publication Editor
Language Wos 000530232800001 Publication Date 2020-05-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2199-384x; 2199-3858 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access (up) Not_Open_Access
Notes ; S.P. would like to thank the Flemish Science Foundation FWO for financial support under Project G.0366.15N. ; Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:169514 Serial 6492
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Author Jin, B.; Zuo, N.; Hu, Z.-Y.; Cui, W.; Wang, R.; Van Tendeloo, G.; Zhou, X.; Zhai, T.
Title Excellent excitonic photovoltaic effect in 2D CsPbBr₃/CdS heterostructures Type A1 Journal article
Year 2020 Publication Advanced Functional Materials Abbreviated Journal Adv Funct Mater
Volume Issue Pages 2006166-2006168
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract P-n photovoltaic junctions are essential building blocks for optoelectronic devices for energy conversion. However, this photovoltaic efficiency has almost reached its theoretical limit. Here, a brand-new excitonic photovoltaic effect in 2D CsPbBr3/CdS heterostructures is revealed. These heterostructures, synthesized by epitaxial growth, display a clean interface and a strong interlayer coupling. The excitonic photovoltaic effect is a function of both the built-in equilibrium electrical potential energy and the chemical potential energy, which is generated by the significant concentration gradient of electrons and holes at the heterojunction interface. Excitingly, this novel photovoltaic effect results in a large open-circuit voltage of 0.76 V and a high power conversion efficiency of 17.5%. In addition, high photodetection performance, including a high photoswitch ratio (I-light/I-dark) of 10(5)and a fast response rate of 23 mu s are obtained. These findings provide a new platform for photovoltaic applications.
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Publisher Place of Publication Editor
Language Wos 000567829000001 Publication Date 2020-09-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1616-301x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 19 Times cited 1 Open Access (up) Not_Open_Access
Notes ; B.J., N.Z., and Z.Y.H. contributed equally to this work. This work was supported by the National Natural Science Foundation of China (Grant No. 21825103 and 51802103), the Hubei Provincial Natural Science Foundation of China (Grant No. 2019CFA002), and the Fundamental Research Funds for the Central University (Grant No. 2019kfyXMBZ018, WUT: 2019III012GX). Here the authors also thank the support from Analytical and Testing Center in HUST and the State Key Laboratory of Silicate Materials for Architectures in WUT. ; Approved Most recent IF: 19; 2020 IF: 12.124
Call Number UA @ admin @ c:irua:171970 Serial 6514
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Author Chaves, A.; Moura, V.N.; Linard, F.J.A.; Covaci, L.; Milošević, M.V.
Title Tunable magnetic focusing using Andreev scattering in superconductor-graphene hybrid devices Type A1 Journal article
Year 2020 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys
Volume 128 Issue 12 Pages 124303
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We perform the wavepacket dynamics simulation of a graphene-based device where propagating electron trajectories are tamed by an applied magnetic field toward a normal/superconductor interface. The magnetic field controls the incidence angle of the incoming electronic wavepacket at the interface, which results in the tunable electron-hole ratio in the reflected wave function due to the angular dependence of the Andreev reflection. Here, mapped control of the quasiparticle trajectories by the external magnetic field not only defines an experimental probe for fundamental studies of the Andreev reflection in graphene but also lays the foundation for further development of magnetic focusing devices based on nanoengineered superconducting two-dimensional materials.
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Publisher Place of Publication Editor
Language Wos 000576393200002 Publication Date 2020-09-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.2 Times cited 1 Open Access (up) Not_Open_Access
Notes ; This work was supported by the Brazilian Council for Research (CNPq) through the PRONEX/FUNCAP and PQ programs and by the Research Foundation-Flanders (FWO). ; Approved Most recent IF: 3.2; 2020 IF: 2.068
Call Number UA @ admin @ c:irua:172730 Serial 6639
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Author Han, Y.; Zeng, Y.; Hendrickx, M.; Hadermann, J.; Stephens, P.W.; Zhu, C.; Grams, C.P.; Hemberger, J.; Frank, C.; Li, S.; Wu, M.X.; Retuerto, M.; Croft, M.; Walker, D.; Yao, D.-X.; Greenblatt, M.; Li, M.-R.
Title Universal a-cation splitting in LiNbO₃-type structure driven by intrapositional multivalent coupling Type A1 Journal article
Year 2020 Publication Journal Of The American Chemical Society Abbreviated Journal J Am Chem Soc
Volume 142 Issue 15 Pages 7168-7178
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Understanding the electric dipole switching in multiferroic materials requires deep insight of the atomic-scale local structure evolution to reveal the ferroelectric mechanism, which remains unclear and lacks a solid experimental indicator in high-pressure prepared LiNbO3-type polar magnets. Here, we report the discovery of Zn-ion splitting in LiNbO3-type Zn2FeNbO6 established by multiple diffraction techniques. The coexistence of a high-temperature paraelectric-like phase in the polar Zn2FeNbO6 lattice motivated us to revisit other high-pressure prepared LiNbO3-type A(2)BB'O-6 compounds. The A-site atomic splitting (similar to 1.0-1.2 angstrom between the split-atom pair) in B/B'-mixed Zn2FeTaO6 and O/N-mixed ZnTaO2N is verified by both powder X-ray diffraction structural refinements and high angle annular dark field scanning transmission electron microscopy images, but is absent in single-B-site ZnSnO3. Theoretical calculations are in good agreement with experimental results and suggest that this kind of A-site splitting also exists in the B-site mixed Mn-analogues, Mn2FeMO6 (M = Nb, Ta) and anion-mixed MnTaO2N, where the smaller A-site splitting (similar to 0.2 angstrom atomic displacement) is attributed to magnetic interactions and bonding between A and B cations. These findings reveal universal A-site splitting in LiNbO3-type structures with mixed multivalent B/B', or anionic sites, and the splitting-atomic displacement can be strongly suppressed by magnetic interactions and/or hybridization of valence bands between d electrons of the A- and B-site cations.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000526300600046 Publication Date 2020-03-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 15 Times cited 1 Open Access (up) Not_Open_Access
Notes ; This work was supported by the National Science Foundation of China (NSFC-21875287), the Program for Guangdong Introducing Innovative and Entrepreneurial Teams (2017ZT07C069), and an NSF-DMR-1507252 grant (U.S.). Use of the NSLS, Brookhaven National Laboratory, was supported by the DOE BES (DE-AC02-98CH10886). M.R. is thankful for the Spanish Juan de la Cierva grant FPDI-2013-17582. Y.Z. and D.-X.Y. are supported by NKRDPC-2018YFA0306001, NKRDPC-2017YFA0206203, NSFC-11974432, NSFG-2019A1515011337, the National Supercomputer Center in Guangzhou, and the Leading Talent Program of Guangdong Special Projects. Work on IOP, CAS, was supported by NSFC and MOST grants. A portion of this research at ORNL's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. J.H. and M.H. thank the FWO for support for the electron microscopy studies through grant G035619N. We thank beamline BL14B1 (Shanghai Synchrotron Radiation Facility) for providing beam time and help during the experiments. ; Approved Most recent IF: 15; 2020 IF: 13.858
Call Number UA @ admin @ c:irua:170294 Serial 6646
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Author Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.; Kim, D.; Mortazavi, B.
Title Electro-optical and mechanical properties of Zinc antimonide (ZnSb) monolayer and bilayer : a first-principles study Type A1 Journal article
Year 2021 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci
Volume 540 Issue 1 Pages 148289
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Latest synthesis of ZnSb monolayer, encouraged us to conduct density functional theory (DFT) simulations in order to study the structural, magnetic, electronic/optical and mechanical features of the sp2-hybridized honeycomb ZnSb monolayer (ML-ZnSb) and bilayer (BL-ZnSb). Our structural optimizations reveal that ML-ZnSb is an anisotropic hexagonal structure while BL-ZnSb is composed of shifted ZnSb layers which are covalently binded. ML-ZnSb is found to be a ferromagnetic metal, in contrast BL-ZnSb has a non-magnetic indirect band gap semiconducting ground state. For the in-plane polarization, first absorption peak of ML-ZnSb and BL-ZnSb confirm the absorbance of the light within the infrared domain wand visible range, respectively. Moreover, our results reveal that the layer-layer chemical bonding in BL-ZnSb significantly enhances the mechanical response of ML-ZnSb whose in-plane stiness is the smallest among all 2D materials (2DM). Notably, the strong in-plane anisotropy of ML-ZnSb in its stiness reduces in BL-ZnSb.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000599883200005 Publication Date 2020-11-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 1 Open Access (up) Not_Open_Access
Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. B.M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; Approved Most recent IF: 3.387
Call Number UA @ admin @ c:irua:174956 Serial 6688
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Author Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B.
Title Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry Type A1 Journal article
Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 33 Issue 32 Pages 325702
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000666698000001 Publication Date 2021-05-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited 1 Open Access (up) Not_Open_Access
Notes Approved Most recent IF: 2.649
Call Number UA @ admin @ c:irua:179647 Serial 6974
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Author Baskurt, M.; Nair, R.R.; Peeters, F.M.; Sahin, H.
Title Ultra-thin structures of manganese fluorides : conversion from manganese dichalcogenides by fluorination Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue 17 Pages 10218-10224
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000641719700001 Publication Date 2021-04-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 1 Open Access (up) Not_Open_Access
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:178252 Serial 7043
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Author Berdiyorov, G.R.; Peeters, F.M.; Hamoudi, H.
Title Effect of halogenation on the electronic transport properties of aromatic and alkanethiolate molecules Type A1 Journal article
Year 2022 Publication Physica. E: Low-dimensional systems and nanostructures Abbreviated Journal Physica E
Volume 144 Issue Pages 115428-6
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Quantum transport calculations are conducted using nonequilibrium Green's functional formalism to study the effect of halogenation on the electronic transport properties of aromatic S-(C6H5)(2)X and alkanethiolate S-(CH2)(11)X molecules (with X = H, F, Cl, Br, or I) sandwiched between gold electrodes. In terms of conductance, both molecules show the same dependence on the halogen terminal groups despite their different electronic nature. For example, fluorination results in a reduction of the current by almost an order of magnitude, whereas iodine substitution leads to larger current as compared to the reference system (i.e. hydrogen termination). Regarding the asymmetry in the current-voltage characteristics, halogenation reduces the rectification level for the aromatic molecule with the smallest asymmetry for iodine termination. However, in the case of alkanethiolate molecule, halogen substitution increases the current rectification except for fluorination. A physical explanation of these results is obtained from the analysis of the behavior of the density of states, transmission spectra and transmission eigenstates. These findings are of practical importance in exploring the potential of halogenation for creating functional molecular self-assemblies on metallic substrates.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000857051700007 Publication Date 2022-07-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1386-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.3 Times cited 1 Open Access (up) Not_Open_Access
Notes Approved Most recent IF: 3.3
Call Number UA @ admin @ c:irua:191500 Serial 7148
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Author Chen, H.; Xu, J.; Wang, Y.; Wang, D.; Ferrer-Espada, R.; Wang, Y.; Zhou, J.; Pedrazo-Tardajos, A.; Yang, M.; Tan, J.-H.; Yang, X.; Zhang, L.; Sychugov, I.; Chen, S.; Bals, S.; Paulsson, J.; Yang, Z.
Title Color-switchable nanosilicon fluorescent probes Type A1 Journal article
Year 2022 Publication ACS nano Abbreviated Journal Acs Nano
Volume 16 Issue 9 Pages 15450-15459
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Fluorescent probes are vital to cell imaging by allowing specific parts of cells to be visualized and quantified. Color-switchable probes (CSPs), with tunable emission wavelength upon contact with specific targets, are particularly powerful because they not only eliminate the need to wash away all unbound probe but also allow for internal controls of probe concentrations, thereby facilitating quantification. Several such CSPs exist and have proven very useful, but not for all key cellular targets. Here we report a pioneering CSP for in situ cell imaging using aldehydefunctionalized silicon nanocrystals (SiNCs) that switch their intrinsic photoluminescence from red to blue quickly when interacting with amino acids in live cells. Though conventional probes often work better in cell-free extracts than in live cells, the SiNCs display the opposite behavior and function well and fast in universal cell lines at 37 ? while requiring much higher temperature in extracts. Furthermore, the SiNCs only disperse in cytoplasm not nucleus, and their fluorescence intensity correlated linearly with the concentration of fed amino acids. We believe these nanosilicon probes will be promising tools to visualize distribution of amino acids and potentially quantify amino acid related processes in live cells.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000861080700001 Publication Date 2022-09-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1936-0851 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 17.1 Times cited 1 Open Access (up) Not_Open_Access
Notes Z.Y. and H.C. acknowledge the funding support from the National Natural Science Foundation of China (21905316, 22175201) , the Science and Technology Planning Project of Guangdong Province (2019A050510018) , the Pearl River Recruitment Program of Talent (2019QN01C108) , the EU Infrastructure Project EUSMI (Grant No. E190700310) , and Sun Yat-sen University. S.C. acknowledge the funding support from the National Natural Science Foundation of China (32171192) . D.W. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (Grant No. 894254 SuprAtom) . S.B. and A.P.-T. acknowledge financial support from the European Commission under the Horizon 2020 Programme by means of the grant agreement No. 731019 (EUSMI) and the ERC Consolidator Grant No. 815128 (REALNANO) . J.Z. acknowledged the funding support from the China Scholarship Council (CSC) . L.Z and J.X. thank Huzhou Li-in Biotechnology Co., Ltd. for the instrumentational and financial support. J.X. and R.F.-E. appreciate fruitful discussion with Dr. Emanuele Leoncini and Dr. Noah Olsman. J.X. and R.F.-E. also thank Mr. Daniel Eaton and Mr. Carlos Sanchez for their help with microscope setups. Approved Most recent IF: 17.1
Call Number UA @ admin @ c:irua:191574 Serial 7288
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Author Yorulmaz, U.; Šabani, D.; Yagmurcukardes, M.; Sevik, C.; Milošević, M.V.
Title High-throughput analysis of tetragonal transition metal Xenes Type A1 Journal article
Year 2022 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 24 Issue 48 Pages 29406-29412
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000892446100001 Publication Date 2022-11-30
Series Editor Series Title Abbreviated Series Title
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 1 Open Access (up) Not_Open_Access
Notes Approved Most recent IF: 3.3
Call Number UA @ admin @ c:irua:192762 Serial 7310
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Author Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M.
Title Cation-controlled permeation of charged polymers through nanocapillaries Type A1 Journal article
Year 2023 Publication Physical review E Abbreviated Journal Phys Rev E
Volume 107 Issue 3 Pages 034501-34510
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000955986000006 Publication Date 2023-03-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2470-0053 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.4 Times cited 1 Open Access (up) Not_Open_Access
Notes Approved Most recent IF: 2.4; 2023 IF: 2.366
Call Number UA @ admin @ c:irua:196089 Serial 7586
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Author Pandey, T.; Peeters, F.M.; Milošević, M.V.
Title High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity Type A1 Journal article
Year 2023 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal
Volume 11 Issue 33 Pages 11185-11194
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001041124900001 Publication Date 2023-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7526; 2050-7534 ISBN Additional Links UA library record; WoS full record
Impact Factor 6.4 Times cited 1 Open Access (up) Not_Open_Access
Notes Approved Most recent IF: 6.4; 2023 IF: 5.256
Call Number UA @ admin @ c:irua:198296 Serial 8821
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Author Khalilov, U.; Vets, C.; Neyts, E.C.
Title Molecular evidence for feedstock-dependent nucleation mechanisms of CNTs Type A1 Journal article
Year 2019 Publication Nanoscale Horizons Abbreviated Journal Nanoscale Horiz.
Volume 4 Issue 3 Pages 674-682
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Atomic scale simulations have been shown to be a powerful tool for elucidating the growth mechanisms of carbon nanotubes. The growth picture is however not entirely clear yet due to the gap between current simulations and real experiments. We here simulate for the first time the nucleation and subsequent growth of single-wall carbon nanotubes (SWNTs) from oxygen-containing hydrocarbon feedstocks using the hybrid Molecular Dynamics/Monte Carlo technique. The underlying nucleation mechanisms of Ni-catalysed SWNT growth are discussed in detail. Specifically, we find that as a function of the feedstock, different carbon fractions may emerge as the main growth species, due to a competition between the feedstock decomposition, its rehydroxylation and its contribution to etching of the growing SWNT. This study provides a further understanding of the feedstock effects in SWNT growth in comparison with available experimental evidence as well as with<italic>ab initio</italic>and other simulation data, thereby reducing the simulation–experiment gap.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000471816500011 Publication Date 2019-01-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2055-6756 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access (up) Not_Open_Access: Available from 03.01.2020
Notes Fonds Wetenschappelijk Onderzoek, 12M1318N 1S22516N ; The authors gratefully acknowledge financial support from the Research Foundation Flanders (FWO), Belgium (Grant numbers 12M1318N and 1S22516N). The work was carried out in part using the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by FWO and the Flemish Government (Department EWI). We thank Prof. A. C. T. van Duin for sharing the reax-code and forcefield parameters. Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:159658 Serial 5169
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Author Conti, S.; Chaves, A.; Pandey, T.; Covaci, L.; Peeters, F.M.; Neilson, D.; Milošević, M.V.
Title Flattening conduction and valence bands for interlayer excitons in a moire MoS₂/WSe₂ heterobilayer Type A1 Journal article
Year 2023 Publication Nanoscale Abbreviated Journal
Volume Issue Pages 1-11
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We explore the flatness of conduction and valence bands of interlayer excitons in MoS2/WSe2 van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model where the moire pattern from lattice mismatch and/or twisting is represented by an equivalent mesoscopic periodic potential. We demonstrate that the mismatch moire potential is too weak to produce significant flattening. Moreover, we draw attention to the fact that the quasi-particle effective masses around the Gamma-point and the band flattening are reduced with twisting. As an alternative approach, we show (i) that reducing the interlayer distance by uniform vertical pressure can significantly increase the effective mass of the moire hole, and (ii) that the moire depth and its band flattening effects are strongly enhanced by accessible electric gating fields perpendicular to the heterobilayer, with resulting electron and hole effective masses increased by more than an order of magnitude – leading to record-flat bands. These findings impose boundaries on the commonly generalized benefits of moire twistronics, while also revealing alternative feasible routes to achieve truly flat electron and hole bands to carry us to strongly correlated excitonic phenomena on demand.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001047512300001 Publication Date 2023-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2040-3364; 2040-3372 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.7 Times cited 1 Open Access (up) Not_Open_Access: Available from 25.01.2024
Notes Approved Most recent IF: 6.7; 2023 IF: 7.367
Call Number UA @ admin @ c:irua:198290 Serial 8819
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Author De Backer, A.; van den Bos, K.H.W.; Van den Broek, W.; Sijbers, J.; Van Aert, S.
Title StatSTEM: An efficient program for accurate and precise model-based quantification of atomic resolution electron microscopy images Type P1 Proceeding
Year 2017 Publication Journal of physics : conference series T2 – Electron Microscopy and Analysis Group Conference 2017 (EMAG2017), 3-6 July 2017, Manchester, UK Abbreviated Journal J. Phys.: Conf. Ser.
Volume 902 Issue Pages 012013
Keywords P1 Proceeding; Electron microscopy for materials research (EMAT); Vision lab
Abstract An efficient model-based estimation algorithm is introduced in order to quantify the atomic column positions and intensities from atomic resolution (scanning) transmission electron microscopy ((S)TEM) images. This algorithm uses the least squares estimator on image segments containing individual columns fully accounting for the overlap between neighbouring columns, enabling the analysis of a large field of view. For this algorithm, the accuracy and precision with which measurements for the atomic column positions and scattering cross-sections from annular dark field (ADF) STEM images can be estimated, is investigated. The highest attainable precision is reached even for low dose images. Furthermore, advantages of the model- based approach taking into account overlap between neighbouring columns are highlighted. To provide end-users this well-established quantification method, a user friendly program, StatSTEM, is developed which is freely available under a GNU public license.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000416370700013 Publication Date 2017-10-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1742-6588 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access (up) OpenAccess
Notes The authors acknowledge nancial support from the Research Foundation Flanders (FWO, Belgium) through project funding (G.0374.13N, G.0368.15N, G.0369.15N, WO.010.16N) and a PhD research grant to K H W van den Bos, and a postdoctoral research grant to A De Backer. The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483 – ESTEEM2 (Integrated Infrastructure Initiative-I3). A Rosenauer is acknowledged for providing the STEMsim program. Approved Most recent IF: NA
Call Number EMAT @ emat @c:irua:147188 Serial 4764
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Author Augustyns, V.; van Stiphout, K.; Joly, V.; Lima, T.A.L.; Lippertz, G.; Trekels, M.; Menendez, E.; Kremer, F.; Wahl, U.; Costa, A.R.G.; Correia, J.G.; Banerjee, D.; Gunnlaugsson, H.P.; von Bardeleben, J.; Vickridge, I.; Van Bael, M.J.; Hadermann, J.; Araujo, J.P.; Temst, K.; Vantomme, A.; Pereira, L.M.C.
Title Evidence of tetragonal distortion as the origin of the ferromagnetic ground state in gamma-Fe nanoparticles Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 96 Issue 17 Pages 174410
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract <script type='text/javascript'>document.write(unpmarked('gamma-Fe and related alloys are model systems of the coupling between structure and magnetism in solids. Since different electronic states (with different volumes and magnetic ordering states) are closely spaced in energy, small perturbations can alter which one is the actual ground state. Here, we demonstrate that the ferromagnetic state of gamma-Fe nanoparticles is associated with a tetragonal distortion of the fcc structure. Combining a wide range of complementary experimental techniques, including low-temperature Mossbauer spectroscopy, advanced transmission electron microscopy, and synchrotron radiation techniques, we unambiguously identify the tetragonally distorted ferromagnetic ground state, with lattice parameters a = 3.76(2) angstrom and c = 3.50(2) angstrom, and a magnetic moment of 2.45(5) mu(B) per Fe atom. Our findings indicate that the ferromagnetic order in nanostructured gamma-Fe is generally associated with a tetragonal distortion. This observation motivates a theoretical reassessment of the electronic structure of gamma-Fe taking tetragonal distortion into account.'));
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000414525200005 Publication Date 2017-11-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 1 Open Access (up) OpenAccess
Notes ; The authors thank the Fund for Scientific Research-Flanders, the Concerted Research Action of the KU Leuven (GOA/14/007), the KU Leuven BOF (STRT/14/002), the Hercules Foundation, the Portuguese Foundation for Science and Technology (CERN/FIS-NUC/0004/2015), and the European Union Seventh Framework through ENSAR2 (European Nuclear Science and Applications Research, Project No. 654002), and SPIRIT (Support of Public and Industrial Research Using Ion Beam Technology, Contract No. 227012). We acknowledge the European Synchrotron Radiation Facility (ESRF) for providing beam time (experiments 26-01-1018, 26-01-1057, 20-02-728, HC-1850, HC-2208), as well as C. Baehtz, N. Boudet, and N. Blancand for support during the experiments. We acknowledge the ISOLDE-CERN facility for providing beam time (experiment IS580) and technical assistance. The authors (L.M.C.P., F.K.) acknowledge the facilities and the scientific and technical assistance of the Australian Microscopy & Microanalysis Research Facility at the Centre for Advanced Microscopy, Australian National University. We also acknowledge the contribution of Prof. Mark Ridgway (Australian National University), who passed away before the work was completed. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:147387 Serial 4873
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Author Kumar, N.; Shaw, P.; Razzokov, J.; Yusupov, M.; Attri, P.; Uhm, H.S.; Choi, E.H.; Bogaerts, A.
Title Enhancement of cellular glucose uptake by reactive species: a promising approach for diabetes therapy Type A1 Journal article
Year 2018 Publication RSC advances Abbreviated Journal Rsc Adv
Volume 8 Issue 18 Pages 9887-9894
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract It is generally known that antidiabetic activity is associated with an increased level of glucose uptake in adipocytes and skeletal muscle cells. However, the role of exogenous reactive oxygen and nitrogen species (RONS) in muscle development and more importantly in glucose uptake is largely unknown. We investigate the effect of RONS generated by cold atmospheric plasma (CAP) in glucose uptake. We show that the glucose uptake is significantly enhanced in differentiated L6 skeletal muscle cells after CAP treatment. We also observe a significant increase of the intracellular Ca++ and ROS level, without causing toxicity. One of the possible reasons for an elevated level of glucose uptake as well as intracellular ROS and Ca++ ions is probably the increased oxidative stress leading to glucose transport.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000430451800036 Publication Date 2018-03-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.108 Times cited 1 Open Access (up) OpenAccess
Notes We gratefully acknowledge nancial support from the Research Foundation – Flanders (FWO), grant numbers 12J5617N, 1200216N and from the European Marie Skłodowska-Curie Individual Fellowship “Anticancer-PAM” within Horizon2020 (grant number 743546). We are also thankful to the Plasma Bioscience Research Center at Kwangwoon University for providing the core facilities for the experimental work as well as nancial support by the Leading Foreign Research Institute Recruitment program (Grant # NRF-2016K1A4A3914113) through the Basic Science Research Program of the National Research Founda Approved Most recent IF: 3.108
Call Number PLASMANT @ plasmant @c:irua:149564 Serial 4909
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Author Schryvers, D.; Salje, E.K.H.; Nishida, M.; De Backer, A.; Idrissi, H.; Van Aert, S.
Title Quantification by aberration corrected (S)TEM of boundaries formed by symmetry breaking phase transformations Type A1 Journal article
Year 2017 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 176 Issue Pages 194-199
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The present contribution gives a review of recent quantification work of atom displacements, atom site occupations and level of crystallinity in various systems and based on aberration corrected HR(S)TEM images. Depending on the case studied, picometer range precisions for individual distances can be obtained, boundary widths at the unit cell level determined or statistical evolutions of fractions of the ordered areas calculated. In all of these cases, these quantitative measures imply new routes for the applications of the respective materials.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000403992200026 Publication Date 2017-01-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.843 Times cited 1 Open Access (up) OpenAccess
Notes The authors acknowledge financial support from the Fund for Scientific Research-Flanders (G.0064.10N, G.0393.11N, G.0374.13N, G.0368.15N, G.0369.15N) and the Flemish Hercules 3 program for large infrastructure as well as financial support from the European Union Seventh Framework Programme (FP7/2007 – 2013) under Grant agreement no. 312483 (ESTEEM2). EKHS thanks EPSRC (EP/ K009702/1) and the Leverhulme trust (EM-2016-004) for support. DS and MN acknowledge financial support from the Japan Society for the Promotion of Science (JSPS, Japan) through the Grant-in-Aid for Scientific Research (A: No. 26249090) and the Strategic Young Researcher Overseas Visits Program for Accelerating Brain Circulation (R2408). Approved Most recent IF: 2.843
Call Number EMAT @ emat @c:irua:149654 Serial 4914
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Author Huygh, S.; Bogaerts, A.; Bal, K.M.; Neyts, E.C.
Title High Coke Resistance of a TiO2Anatase (001) Catalyst Surface during Dry Reforming of Methane Type A1 Journal Article
Year 2018 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 122 Issue 17 Pages 9389-9396
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract The resistance of a TiO2 anatase (001) surface to coke formation was studied in the context of dry reforming of methane using density functional theory (DFT) calculations. As carbon atoms act as precursors for coke formation, the resistance to coke formation can be measured by the carbon coverage of the surface. This is related to the stability of different CHx (x = 0−3) species and their rate of hydrogenation and dehydrogenation on the TiO2 surface. Therefore, we studied the reaction mechanisms and their corresponding rates as a function of the temperature for the dehydrogenation of the species on the surface. We found that the stabilities of C and CH are significantly lower than those of CH3 and CH2. The hydrogenation rates of the different species are significantly higher than the dehydrogenation rates in a temperature range of 300−1000 K. Furthermore, we found that dehydrogenation of CH3, CH2, and CH will only occur at appreciable rates starting from 600, 900, and 900 K, respectively. On the basis of these results, it is clear that the anatase (001) surface has a high coke resistance, and it is thus not likely that the surface will become poisoned by coke during dry reforming of methane. As the rate limiting step in dry reforming is the dissociative adsorption of CH4, we studied an alternative approach to thermal catalysis. We found that the temperature threshold for dry reforming is at least 700 K. This threshold temperature may be lowered by the use of plasma-catalysis, where the appreciable rates of adsorption of plasma-generated CHx radicals result in bypassing the rate limiting step of the reaction.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000431723700014 Publication Date 2018-05-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 1 Open Access (up) OpenAccess
Notes Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N ; Onderzoeksfonds, Universiteit Antwerpen, 32249 ; Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @c:irua:151529c:irua:152816 Serial 5000
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Author Gauquelin, N.; Zhang, H.; Zhu, G.; Wei, J.Y.T.; Botton, G.A.
Title Atomic-scale identification of novel planar defect phases in heteroepitaxial YBa2Cu3O7-\delta thin films Type A1 Journal article
Year 2018 Publication AIP advances Abbreviated Journal Aip Adv
Volume 8 Issue 5 Pages 055022
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract We have discovered two novel types of planar defects that appear in heteroepitaxial YBa2Cu3O7-delta(YBCO123) thin films, grown by pulsed-laser deposition (PLD) either with or without a La2/3Ca1/3MnO3 (LCMO) overlayer, using the combination of highangle annular dark-field scanning transmission electron microscopy (HAADF-STEM) imaging and electron energy loss spectroscopy (EELS) mapping for unambiguous identification. These planar lattice defects are based on the intergrowth of either a BaO plane between two CuO chains or multiple Y-O layers between two CuO2 planes, resulting in non-stoichiometric layer sequences that could directly impact the high-Tc superconductivity. (C) 2018 Author(s).
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Corporate Author Thesis
Publisher American Institute of Physics Place of Publication Melville, NY Editor
Language Wos 000433954000022 Publication Date 2018-05-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2158-3226 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.568 Times cited 1 Open Access (up) OpenAccess
Notes ; We are thankful to Julia Huang for FIB TEM sample preparation. This work is supported by NSERC (through Discovery Grants to GAB and JYTW) and CIFAR. The electron microscopy work was carried out at the Canadian Centre for Electron Microscopy, a National Facility supported by McMaster University, the Canada Foundation for Innovation and NSERC. N.G. acknowledges H. Idrissi for useful discussions. ; Approved Most recent IF: 1.568
Call Number UA @ lucian @ c:irua:152063 Serial 5013
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Author Grieb, T.; Krause, F.F.; Schowalter, M.; Zillmann, D.; Sellin, R.; Müller-Caspary, K.; Mahr, C.; Mehrtens, T.; Bimberg, D.; Rosenauer, A.
Title Strain analysis from nano-beam electron diffraction : influence of specimen tilt and beam convergence Type A1 Journal article
Year 2018 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 190 Issue 190 Pages 45-57
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Strain analyses from experimental series of nano-beam electron diffraction (NBED) patterns in scanning transmission electron microscopy are performed for different specimen tilts. Simulations of NBED series are presented for which strain analysis gives results that are in accordance with experiment. This consequently allows to study the relation between measured strain and actual underlying strain. A two-tilt method which can be seen as lowest-order electron beam precession is suggested and experimentally implemented. Strain determination from NBED series with increasing beam convergence is performed in combination with the experimental realization of a probe-forming aperture with a cross inside. It is shown that using standard evaluation techniques, the influence of beam convergence on spatial resolution is lower than the influence of sharp rings around the diffraction disc which occur at interfaces and which are caused by the tails of the intensity distribution of the electron probe. (C) 2018 Elsevier B.V. All rights reserved.
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Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000432868800006 Publication Date 2018-04-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.843 Times cited 1 Open Access (up) OpenAccess
Notes ; This work was supported by the German Research Foundation (DFG) under Contracts RO2057/11-1 and RO2057/12-1. ; Approved Most recent IF: 2.843
Call Number UA @ lucian @ c:irua:151454 Serial 5041
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Author Nematollahi, P.; Esrafili, M.D.; Neyts, E.C.
Title The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules Type A1 Journal article
Year 2018 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci
Volume 672-673 Issue 672-673 Pages 39-46
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different N-vacancies are considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by two B- and one C-atom (NBC). By means of the healed BC2NNS and BC2NNT as a support, the removal of two toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both healing and oxidizing processes are significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases.
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Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000432614700007 Publication Date 2018-03-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-6028 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.062 Times cited 1 Open Access (up) OpenAccess
Notes Approved Most recent IF: 2.062
Call Number UA @ lucian @ c:irua:151478 Serial 5044
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