|
Records |
Links |
|
Author |
Veljkovic, D.; Tadić, M.; Peeters, F.M. |
|
|
Title |
Intersublevel absorption in stacked n-type doped self-assembled quantum dots |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Materials science forum |
Abbreviated Journal |
Mater Sci Forum |
|
|
Volume |
494 |
Issue |
|
Pages |
37-42 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The intersublevel absorption in n-doped InAs/GaAs self-assembled quantum-dot molecules composed of three quantum dots is theoretically considered. The transition matrix elements and the transition energies are found to vary considerably with the spacer thickness. For s polarized light, decreasing the thickness of the spacer between the dots brings about crossings between the transition matrix elements, but the overall absorption is not affected by the variation of the spacer thickness. For p-polarized light and thick spacers, there are no available transitions in the single quantum dot, but a few of them emerge as a result of the electron state splitting in the stacks of coupled quantum dots, which leads to a considerable increase of the transition matrix elements, exceeding by an order of magnitude values of the matrix elements for s-polarized light. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0255-5476; 1662-9752 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:94746 |
Serial |
1715 |
|
Permanent link to this record |
|
|
|
|
Author |
Pereira, J.R.V.; Tunes, T.M.; De Arruda, A.S.; Godoy, M. |
|
|
Title |
Thermal properties of the mixed spin-1 and spin-3/2 Ising ferrimagnetic system with two different random single-ion anisotropies |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Physica: A : theoretical and statistical physics |
Abbreviated Journal |
Physica A |
|
|
Volume |
500 |
Issue |
500 |
Pages |
265-272 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
In this work, we have performed Monte Carlo simulations to study a mixed spin-1 and spin-3/2 Ising ferrimagnetic system on a square lattice with two different random single-ion anisotropies. This lattice is divided in two interpenetrating sublattices with spins S-A = 1 in the sublattice A and S-B = 3/2 in the sublattice B. The exchange interaction between the spins on the sublattices is antiferromagnetic (J < 0). We used two random single-ion anisotropies, D-i(A) and D-j(B), on the sublattices A and B, respectively. We have determined the phase diagram of the model in the critical temperature T-c versus strength of the random single-ion anisotropy D plane and we shown that it exhibits only second-order phase transition lines. We also shown that this system displays compensation temperatures for some cases of the random single-ion distribution. (C) 2018 Elsevier B.V. All rights reserved. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000430027400025 |
Publication Date |
2018-02-21 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0378-4371 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.243 |
Times cited |
3 |
Open Access |
|
|
|
Notes |
; The authors acknowledge financial support by the Brazilian agencies CNPq, Brazil, CAPES, Brazil (Grant No. 88881.120851/2016-01) and FAPEMAT, Brazil. ; |
Approved |
Most recent IF: 2.243 |
|
|
Call Number |
UA @ lucian @ c:irua:150706UA @ admin @ c:irua:150706 |
Serial |
4985 |
|
Permanent link to this record |
|
|
|
|
Author |
Croitoru, M.D.; Zachmann, M.; Vagov, A.; Axt, V.M.; Shanenko, A.A.; Kettmann, P.; Papenkort, T.; Kuhn, T. |
|
|
Title |
Coherent dynamics of confinement-induced multiband superconductors |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
|
|
Volume |
503 |
Issue |
|
Pages |
183-186 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
We study the coherent dynamics of pairing in a nanoscale superconductor, that is intrinsically multiband, after an external perturbation in the non-adiabatic regime. The description of the dynamics of the pairing order is within the density-matrix approach based on the BCS model and the Bogoliubov-de Gennes equations. We find that for certain resonant wire widths the superconducting order parameter exhibits two oscillatory frequencies which are determined by the long-time asymptotic values of the subgaps. This in turn leads to a pronounced beating phenomenon. (C) 2014 Elsevier B.V. All rights reserved. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000340070600040 |
Publication Date |
2014-04-26 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0921-4534; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.404 |
Times cited |
1 |
Open Access |
|
|
|
Notes |
; M.D.C. acknowledges the support from the Back to Belgium Grant of the federal Science Policy (BELSPO). ; |
Approved |
Most recent IF: 1.404; 2014 IF: 0.942 |
|
|
Call Number |
UA @ lucian @ c:irua:118745 |
Serial |
378 |
|
Permanent link to this record |
|
|
|
|
Author |
Piña, J.C.; de Souza Silva, C.C.; Milošević, M.V. |
|
|
Title |
Optimizing mesoscopic two-band superconductors for observation of fractional vortex states |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
|
|
Volume |
503 |
Issue |
|
Pages |
48-51 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Using the two-component Ginzburg-Landau model, we investigate the effect of sample size and magnitude and homogeneity of external magnetic field on the stability of fractional vortex states in a mesoscopic two-band superconducting disk. We found that each fractional state has a preferable sample size, for which the range of applied field in which the state is stable is pronouncedly large. Vice versa, there exists an optimal magnitude of applied field for which a large range of possible sample radii will support the considered fractional state. Finally, we show that the stability of fractional states can be enhanced even further by magnetic nanostructuring of the sample, i.e. by suitably chosen geometrical parameters and magnetic moment of a ferromagnetic dot placed on top of the superconducting disk. (C) 2014 Elsevier B.V. All rights reserved. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000340070600010 |
Publication Date |
2014-05-02 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0921-4534; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.404 |
Times cited |
5 |
Open Access |
|
|
|
Notes |
; This work was supported by the Brazilian science agencies CNPq and FACEPE, Grant APQ-2017-1.05/12. MVM acknowledges support from the CAPES-PVE program. ; |
Approved |
Most recent IF: 1.404; 2014 IF: 0.942 |
|
|
Call Number |
UA @ lucian @ c:irua:118743 |
Serial |
2494 |
|
Permanent link to this record |
|
|
|
|
Author |
Saniz, R.; Vercauteren, S.; Lamoen, D.; Partoens, B.; Barbiellini, B. |
|
|
Title |
Accurate description of the van der Waals interaction of an electron-positron pair with the surface of a topological insulator |
Type |
P1 Proceeding |
|
Year |
2014 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
|
|
Volume |
505 |
Issue |
|
Pages |
012002 |
|
|
Keywords |
P1 Proceeding; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
Positrons can be trapped in localized states at the surface of a material, and thus quite selectively interact with core or valence surface electrons. Hence, advanced surface positron spectroscopy techniques can present the ideal tools to study a topological insulator, where surface states play a fundamental role. We analyze the problem of a positron at a TI surface, assuming that it is a weakly physisorbed positronium (Ps) atom. To determine if the surface of interest in a material can sustain such a physisorption, an accurate description of the underlying van der Waals (vdW) interaction is essential. We have developed a first-principles parameterfree method, based on the density functional theory, to extract key parameters determining the vdW interaction potential between a Ps atom and the surface of a given material. The method has been successfully applied to quartz and preliminary results on Bi2Te2Se indicate the existence of a positron surface state. We discuss the robustness of our predictions versus the most relevant approximations involved in our approach. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
|
|
Language |
|
Wos |
000338216500002 |
Publication Date |
2014-04-28 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1742-6588;1742-6596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
2 |
Open Access |
|
|
|
Notes |
; We thank A. Weiss for very useful conversations. We acknowledge financial support from FWO-Vlaanderen (projectG.0150.13). This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), adivision of the Flemish Supercomputer Center (VSC), funded by the Hercules foundation and the Flemish Government (EWI Department). B. B. is supported by DOE grants Nos. DE-FG02-07ER46352 and DE-AC02-05CH11231 for theory support at ALS, Berkeley, and a NERSC computer time allocation. ; |
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:118264 |
Serial |
46 |
|
Permanent link to this record |
|
|
|
|
Author |
Sozen, Y.; Eren, I.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. |
|
|
Title |
Interaction of Ge with single layer GaAs : from Ge-island nucleation to formation of novel stable monolayers |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
|
Volume |
505 |
Issue |
|
Pages |
144218-7 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
In this study, reactivity of single-layer GaAs against Ge atoms is studied by means of ab initio density functional theory calculations. Firstly, it is shown that Ge atoms interact quite strongly with the GaAs layer which allows the formation of Ge islands while it hinders the growth of detached germanene monolayers. It is also predicted that adsorption of Ge atoms on GaAs single-layer lead to formation of two novel stable single-layer crystal structures, namely 1H-GaGeAs and 1H(A)-GaGeAs. Both the total energy optimizations and the calculated vibrational spectra indicate the dynamical stability of both single layer structures. Moreover, although both structures crystallize in 1H phase, 1H-GaGeAs and 1H(A)-GaGeAs exhibit distinctive vibrational features in their Raman spectra which is quite important for distinguishing the structures. In contrast to the semiconducting nature of single-layer GaAs, both polytypes of GaGeAs exhibit metallic behavior confirmed by the electronic band dispersions. Furthermore, the linear-elastic constants, in-plane stiffness and Poisson ratio, reveal the ultrasoft nature of the GaAs and GaGeAs structures and the rigidity of GaAs is found to be slightly enhanced via Ge adsorption. With their stable, ultra-thin and metallic properties, predicted single-layer GaGeAs structures can be promising candidates for nanoscale electronic and mechanical applications. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000510846500026 |
Publication Date |
2019-11-02 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
|
Impact Factor |
6.7 |
Times cited |
|
Open Access |
|
|
|
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
|
|
Call Number |
UA @ admin @ c:irua:167733 |
Serial |
6548 |
|
Permanent link to this record |
|
|
|
|
Author |
Bafekry, A.; Akgenc, B.; Shayesteh, S.F.; Mortazavi, B. |
|
|
Title |
Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
|
Volume |
505 |
Issue |
|
Pages |
144450-144459 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducing extensive first-principles calculations. The acquired results show that these heterostructures can show diverse electronic properties, such as the metal (Gr on C3N), semiconductor with narrow band gap (Gr on C3N4) and ferromagnetic-metal (Gr on C4N3). We furthermore explored the effect of vacancies, atom substitution, topological, antisite and Stone-Wales defects on the structural and electronic properties of considered heterostructures. Our results show that the vacancy defects introduce localized states near the Fermi level and create a local magnetic moment. The Gr/C3N heterostructures with the single and double vacancy defects exhibit a ferromagnetic-metal, while Stone-Wales defects show an indirect semiconductor with the band gap of 0.2 eV. The effects of adsorption and insertion of O, C, Be, Cr, Fe and Co atoms on the electronic properties of Gr/C3N have been also elaborately studied. Our results highlight that the electronic and magnetic properties of garphene/carbon-nitride lateral heterostructures can be effectively modified by point defects and impurities. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000510846500052 |
Publication Date |
2019-11-18 |
|
|
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 |
6.7 |
Times cited |
26 |
Open Access |
|
|
|
Notes |
; ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
|
|
Call Number |
UA @ admin @ c:irua:167732 |
Serial |
6638 |
|
Permanent link to this record |
|
|
|
|
Author |
Baskurt, M.; Eren, I.; Yagmurcukardes, M.; Sahin, H. |
|
|
Title |
Vanadium dopant- and strain-dependent magnetic properties of single-layer VI₃ |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
|
Volume |
508 |
Issue |
|
Pages |
144937-6 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Motivated by the recent synthesis of two-dimensional VI3 [Kong et al. Adv. Mater. 31, 1808074 (2019)], we investigate the effect of V doping on the magnetic and electronic properties of monolayer VI3 by means of first-principles calculations. The dynamically stable semiconducting ferromagnetic (FM) and antiferromagnetic (AFM) phases of monolayer VI3 are found to display distinctive vibrational features that the magnetic state can be distinguished by Raman spectroscopy. In order to clarify the effect of experimentally observed excessive V atoms, the magnetic and electronic properties of the V-doped VI3 structures are analyzed. Our findings indicate that partially doped VI3 structures display FM ground state while the fully-doped structure exhibits AFM ground state. The fully-doped monolayer VI3 is found to be a semiconductor with a relatively larger band gap than its pristine structure. In addition, strain-dependent electronic and magnetic properties of fully- and partially-doped VI3 structures reveal that pristine monolayer displays a FM-to-AFM phase transition with robust semiconducting nature for 5% of compressive strain, while fully-doped monolayer VI3 structure possesses AFM-to-FM semiconducting transition at tensile strains larger than 4%. In contrast, the partially-doped VI3 monolayers are found to display robust FM ground state under biaxial strain. Its dopant and strain tunable electronic and magnetic nature makes monolayer VI3 a promising material for applications in nanoscale spintronic devices. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000516818700040 |
Publication Date |
2019-12-24 |
|
|
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 |
6.7 |
Times cited |
10 |
Open Access |
|
|
|
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
|
|
Call Number |
UA @ admin @ c:irua:168595 |
Serial |
6652 |
|
Permanent link to this record |
|
|
|
|
Author |
Veljkovic, D.; Tadić, M.; Peeters, F.M. |
|
|
Title |
Magnetoexcitons in type-II self-assembled quantum dots and quantum-dot superlattices |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Recent developments in advanced materials and processes |
Abbreviated Journal |
|
|
|
Volume |
518 |
Issue |
|
Pages |
51-56 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:60841 |
Serial |
1918 |
|
Permanent link to this record |
|
|
|
|
Author |
Magnus, W.; Brosens, F. |
|
|
Title |
Occupation numbers in a quantum canonical ensemble : a projection operator approach |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Physica: A : theoretical and statistical physics |
Abbreviated Journal |
Physica A |
|
|
Volume |
518 |
Issue |
518 |
Pages |
253-264 |
|
|
Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
|
|
Abstract |
Recently, we have used a projection operator to fix the number of particles in a second quantization approach in order to deal with the canonical ensemble. Having been applied earlier to handle various problems in nuclear physics that involve fixed particle numbers, the projector formalism was extended to grant access as well to quantum-statistical averages in condensed matter physics, such as particle densities and correlation functions. In this light, the occupation numbers of the subsequent single-particle energy eigenstates are key quantities to be examined. The goal of this paper is (1) to provide a sound extension of the projector formalism directly addressing the occupation numbers as well as the chemical potential, and (2) to demonstrate how the emerging problems related to numerical instability for fermions can be resolved to obtain the canonical statistical quantities for both fermions and bosons. (C) 2018 Elsevier B.V. All rights reserved. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000456359200021 |
Publication Date |
2018-11-28 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0378-4371 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.243 |
Times cited |
1 |
Open Access |
|
|
|
Notes |
; ; |
Approved |
Most recent IF: 2.243 |
|
|
Call Number |
UA @ admin @ c:irua:157468 |
Serial |
5223 |
|
Permanent link to this record |
|
|
|
|
Author |
Ozaydin, H.D.; Sahin, H.; Senger, R.T.; Peeters, F.M. |
|
|
Title |
Formation and diffusion characteristics of Pt clusters on Graphene, 1H-MoS2 and 1T-TaS2 |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Annalen der Physik |
Abbreviated Journal |
Ann Phys-Berlin |
|
|
Volume |
526 |
Issue |
9-10 |
Pages |
423-429 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Many experiments have revealed that the surfaces of graphene and graphene-like structures can play an active role as a host surface for clusterization of transition metal atoms. Motivated by these observations, we investigate theoretically the adsorption, diffusion and magnetic properties of Pt clusters on three different two-dimensional atomic crystals using first principles density functional theory. We found that monolayers of graphene, molybdenum disulfide (1H-MoS2) and tantalum disulfide (1T-TaS2) provide different nucleation characteristics for Pt cluster formation. At low temperatures, while the bridge site is the most favorable site where the growth of a Pt cluster starts on graphene, top-Mo and top-Ta sites are preferred on 1H-MoS2 and 1T-TaS2, respectively. Ground state structures and magnetic properties of Pt-n clusters (n= 2,3,4) on three different monolayer crystal structures are obtained. We found that the formation of Pt-2 dimer and a triangle-shaped Pt-3 cluster perpendicular to the surface are favored over the three different surfaces. While bent rhombus shaped Pt-4 is formed on graphene, the formation of tetrahedral shaped clusters are more favorable on 1H-MoS2 and 1T-TaS2. Our study of the formation of Pt-n clusters on three different monolayers provides a gateway for further exploration of nanocluster formations on various surfaces. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Leipzig |
Editor |
|
|
|
Language |
|
Wos |
000343873700015 |
Publication Date |
2014-06-16 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0003-3804; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.039 |
Times cited |
10 |
Open Access |
|
|
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.039; 2014 IF: 3.048 |
|
|
Call Number |
UA @ lucian @ c:irua:121180 |
Serial |
1247 |
|
Permanent link to this record |
|
|
|
|
Author |
Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F.; Peeters, F.M. |
|
|
Title |
Adsorption of molecules on C3N nanosheet : a first-principles calculations |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Chemical physics |
Abbreviated Journal |
Chem Phys |
|
|
Volume |
526 |
Issue |
526 |
Pages |
110442 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Using first-principles calculations we investigate the interaction of various molecules, including H-2, N-2, CO, CO2, H2O, H2S, NH3, CH4 with a C3N nanosheet. Due to the weaker interaction between H-2, N-2, CO, CO2, H2O, H2S, NH3, and CH4 molecules with C3N, the adsorption energy is small and does not yield any significant distortion of the C3N lattice and the molecules are physisorbed. Calculated charge transfer shows that these molecules act as weak donors. However, adsorption of O-2, NO, NO2 and SO2 molecules are chemisorbed, they receive electrons from C3N and act as a strong acceptor. They interact strongly through hybridizing its frontier orbitals with the p-orbital of C3N, modifying the electronic structure of C3N. Our theoretical studies indicate that C3N-based sensor has a high potential for O-2, NO, NO2 and SO2 molecules detection. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000481606000006 |
Publication Date |
2019-07-09 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0301-0104 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.767 |
Times cited |
46 |
Open Access |
|
|
|
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). In addition, this work was supported by the FLAG-ERA project 2DTRANS and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 1.767 |
|
|
Call Number |
UA @ admin @ c:irua:161779 |
Serial |
5405 |
|
Permanent link to this record |
|
|
|
|
Author |
Fernández Becerra, V.; Milošević, M.V. |
|
|
Title |
Dynamics of skyrmions and edge states in the resistive regime of mesoscopic p-wave superconductors |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
|
|
Volume |
533 |
Issue |
533 |
Pages |
91-95 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
In a mesoscopic sample of a chiral p-wave superconductor, novel states comprising skyrmions and edge states have been stabilized in out-of-plane applied magnetic field. Using the time-dependent Ginzburg-Landau equations we shed light on the dynamic response of such states to an external applied current. Three different regimes are obtained, namely, the superconducting (stationary), resistive (non-stationary) and normal regime, similarly to conventional s-wave superconductors. However, in the resistive regime and depending on the external current, we found that moving skyrmions and the edge state behave distinctly different from the conventional kinematic vortex, thereby providing new fingerprints for identification of p-wave superconductivity. (C) 2016 Elsevier B.V. All rights reserved. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000395954100014 |
Publication Date |
2016-07-07 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0921-4534 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.404 |
Times cited |
3 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.404 |
|
|
Call Number |
UA @ lucian @ c:irua:142534 |
Serial |
4592 |
|
Permanent link to this record |
|
|
|
|
Author |
Obeid, M.M.; Bafekry, A.; Rehman, S.U.; Nguyen, C., V. |
|
|
Title |
A type-II GaSe/HfS₂ van der Waals heterostructure as promising photocatalyst with high carrier mobility |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
|
Volume |
534 |
Issue |
|
Pages |
147607 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
In this paper, the electronic, optical, and photocatalytic properties of GaSe/HfS2 heterostructure are studied via first-principles calculations. The stability of the vertically stacked heterobilayers is validated by the binding energy, phonon spectrum, and ab initio molecular dynamics simulation. The results reveal that the most stable GaSe/HfS2 heterobilayer retains a type-II alignment with an indirect bandgap 1.40 eV. As well, the results also show strong optical absorption intensity in the studied heterostructure (1.8 x 10(5) cm(-1)). The calculated hole mobility is 1376 cm(2) V-1 s(-1), while electron mobility reaches 911 cm(2) V-1 s(-1) along the armchair and zigzag directions. By applying an external electric field, the bandgap and band offset of the designed heterostructure can be effectively modified. Remarkably, a stronger external electric field can create nearly free electron states in the vicinity of the bottom of the conduction band, which induces indirect-to-direct bandgap transition as well as a semiconductor-to-metal transition. In contrast, the electronic properties of GaSe/HfS2 heterostructure are predicted to be insensitive to biaxial strain. The current work reveals that GaSe/HfS2 heterostructure is a promising candidate as a novel photocatalytic material for hydrogen generation in the visible range. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000582367700045 |
Publication Date |
2020-08-20 |
|
|
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 |
6.7 |
Times cited |
4 |
Open Access |
|
|
|
Notes |
; ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
|
|
Call Number |
UA @ admin @ c:irua:174301 |
Serial |
6682 |
|
Permanent link to this record |
|
|
|
|
Author |
Foumani, A.A.; Forster, D.J.; Ghorbanfekr, H.; Weber, R.; Graf, T.; Niknam, A.R. |
|
|
Title |
Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
|
Volume |
537 |
Issue |
|
Pages |
147775 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000582798700006 |
Publication Date |
2020-09-13 |
|
|
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 |
2 |
Open Access |
Not_Open_Access |
|
|
Notes |
; The authors thank the Center for High-Performance Computing at Shahid Beheshti University of Iran (SARMAD) for making available the computational resources required for this work. ; |
Approved |
Most recent IF: 3.387 |
|
|
Call Number |
UA @ admin @ c:irua:174299 |
Serial |
6683 |
|
Permanent link to this record |
|
|
|
|
Author |
Kahraman, Z.; Baskurt, M.; Yagmurcukardes, M.; Chaves, A.; Sahin, H. |
|
|
Title |
Stable Janus TaSe₂ single-layers via surface functionalization |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
|
Volume |
538 |
Issue |
|
Pages |
148064 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
First-principles calculations are performed in order to investigate the formation of Janus structures of single layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000595860900001 |
Publication Date |
2020-10-16 |
|
|
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 |
|
Open Access |
Not_Open_Access |
|
|
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). HS acknowledges support from Turkiye Bilimler Akademisi -Turkish Academy of Sciences under the GEBIP program. This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 3.387 |
|
|
Call Number |
UA @ admin @ c:irua:174964 |
Serial |
6699 |
|
Permanent link to this record |
|
|
|
|
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 |
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 |
|
Permanent link to this record |
|
|
|
|
Author |
Vodolazov, D.Y.; Berdiyorov, G.; Peeters, F.M. |
|
|
Title |
Negative magnetoresistance in thin superconducting films with parallel orientation of current and magnetic field |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
|
|
Volume |
552 |
Issue |
552 |
Pages |
64-66 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Thin superconducting films can exhibit negative magnetoresistance when an in-plane external magnetic field is aligned parallel with the transport current. We explain this effect as due to appearance of parallel vortices in the plain of the film at the first critical magnetic field H-c1 which leads to an enhancement of the superconducting properties and impedes the motion of the current induced perpendicular vortices. Our theoretical results are based on a numerical solution of the time-dependent and stationary 3D Ginzburg-Landau equations. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000440786600012 |
Publication Date |
2018-07-20 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0921-4534 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.404 |
Times cited |
6 |
Open Access |
|
|
|
Notes |
; The work is supported by the Russian Science Foundation Project No. 17-72-30036 and the Malthusian programme of the Flemish government. ; |
Approved |
Most recent IF: 1.404 |
|
|
Call Number |
UA @ lucian @ c:irua:153067UA @ admin @ c:irua:153067 |
Serial |
5117 |
|
Permanent link to this record |
|
|
|
|
Author |
Zhou, K.-G.; Vasu, K.S.; Cherian, C.T.; Neek-Amal, M.; Zhang, J.C.; Ghorbanfekr-Kalashami, H.; Huang, K.; Marshall, O.P.; Kravets, V.G.; Abraham, J.; Su, Y.; Grigorenko, A.N.; Pratt, A.; Geim, A.K.; Peeters, F.M.; Novoselov, K.S.; Nair, R.R. |
|
|
Title |
Electrically controlled water permeation through graphene oxide membranes |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Nature |
Abbreviated Journal |
Nature |
|
|
Volume |
559 |
Issue |
7713 |
Pages |
236-+ |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
|
Abstract |
Controlled transport of water molecules through membranes and capillaries is important in areas as diverse as water purification and healthcare technologies(1-7). Previous attempts to control water permeation through membranes (mainly polymeric ones) have concentrated on modulating the structure of the membrane and the physicochemical properties of its surface by varying the pH, temperature or ionic strength(3,8). Electrical control over water transport is an attractive alternative; however, theory and simulations(9-14) have often yielded conflicting results, from freezing of water molecules to melting of ice(14-16) under an applied electric field. Here we report electrically controlled water permeation through micrometre-thick graphene oxide membranes(17-21). Such membranes have previously been shown to exhibit ultrafast permeation of water(17,22) and molecular sieving properties(18,21), with the potential for industrial-scale production. To achieve electrical control over water permeation, we create conductive filaments in the graphene oxide membranes via controllable electrical breakdown. The electric field that concentrates around these current-carrying filaments ionizes water molecules inside graphene capillaries within the graphene oxide membranes, which impedes water transport. We thus demonstrate precise control of water permeation, from ultrafast permeation to complete blocking. Our work opens up an avenue for developing smart membrane technologies for artificial biological systems, tissue engineering and filtration. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000438240900052 |
Publication Date |
2018-07-05 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0028-0836 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
40.137 |
Times cited |
216 |
Open Access |
|
|
|
Notes |
; This work was supported by the Royal Society, Engineering and Physical Sciences Research Council, UK (EP/K016946/1, EP/N013670/1 and EP/P00119X/1), British Council (award reference number 279336045), European Research Council (contract 679689) and Lloyd's Register Foundation. We thank J. Waters for assisting with X-ray measurements and G. Yu for electrical measurements. ; |
Approved |
Most recent IF: 40.137 |
|
|
Call Number |
UA @ lucian @ c:irua:152420UA @ admin @ c:irua:152420 |
Serial |
5096 |
|
Permanent link to this record |
|
|
|
|
Author |
Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Khatibani, A.B.; Ziabari, A. abdolahzadeh; Ghergherehchi, M.; Nedaei, S.; Shayesteh, S.F.; Gogova, D. |
|
|
Title |
Tunable electronic and magnetic properties of MoSi₂N₄ monolayer via vacancy defects, atomic adsorption and atomic doping |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
|
Volume |
559 |
Issue |
|
Pages |
149862 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The two dimensional MoSi2N4 (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i. e., beneficial as spin filters and chemical sensors. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000655645300001 |
Publication Date |
2021-05-01 |
|
|
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 |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 3.387 |
|
|
Call Number |
UA @ admin @ c:irua:179098 |
Serial |
7038 |
|
Permanent link to this record |
|
|
|
|
Author |
Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Ziabari, A.A.; Khatibani, A.B.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. |
|
|
Title |
Adsorption of habitat and industry-relevant molecules on the MoSi₂N₄ monolayer |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
|
Volume |
564 |
Issue |
|
Pages |
150326 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The adsorption of various environmental gas molecules, including H-2, N-2, CO, CO2, O-2, NO, NO2, SO2 H2O, H2S, NH3 and CH4, on the surface of the recently synthesized two dimensional MoSi2N4 (MSN) monolayer has been investigated by means of spin-polarized first-principles calculations. The most stable adsorption configuration, adsorption energy, and charge transfer have been computed. Due to the weak interaction between molecules studied with the MSN monolayer surface, the adsorption energy is small and does not yield any significant distortion of the MSN lattice, i.e., the interaction between the molecules and MSN monolayer surface is physisorption. We find that all molecules are physisorbed on the MSM surface with small charge transfer, acting as either charge acceptors or donors. The MSN monolayer is a semiconductor with an indirect band gap of 1.79 eV. Our theoretical estimations reveal that upon adsorption of H-2, N-2, CO, CO2, NO, H2O, H2S, NH3 and CH4 molecules, the semiconducting character of MSN monolayer is preserved and the band gap value is decreased to similar to 1.5 eV. However, the electronic properties of the MSN monolayer can be significantly altered by adsorption of O-2, NO and SO2, and a spin polarization with magnetic moments of 2, 1, 2 mu(B), respectively, can be introduced. Furthermore, we demonstrate that the band gap and the magnetic moment of adsorbed MSN monolayer can be significantly modulated by the concentration of NO and SO2 molecules. As the concentration of NO2 molecule increases, the magnetic moment increase from 1 mu(B) to 2 and 3 mu(B). In the case of the SO2 molecule with increasing of concentration, the band gap decreases from 1.2 eV to 1.1 and 0.9 eV. Obviously, our theoretical studies indicate that MSN monolayer-based sensor has a high application potential for O-2, NO, NO2 and SO2 detection. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000675534500002 |
Publication Date |
2021-06-21 |
|
|
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 |
|
Open Access |
Not_Open_Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.387 |
|
|
Call Number |
UA @ admin @ c:irua:180421 |
Serial |
6970 |
|
Permanent link to this record |
|
|
|
|
Author |
Yayak, Y.O.; Sozen, Y.; Tan, F.; Gungen, D.; Gao, Q.; Kang, J.; Yagmurcukardes, M.; Sahin, H. |
|
|
Title |
First-principles investigation of structural, Raman and electronic characteristics of single layer Ge3N4 |
Type |
A1 Journal article |
|
Year |
2022 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
|
Volume |
572 |
Issue |
|
Pages |
151361 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000723664000006 |
Publication Date |
2021-10-01 |
|
|
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 |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
|
|
Notes |
|
Approved |
Most recent IF: 6.7 |
|
|
Call Number |
UA @ admin @ c:irua:184752 |
Serial |
6993 |
|
Permanent link to this record |
|
|
|
|
Author |
Chaves, A.; Neilson, D. |
|
|
Title |
Exotic state seen at high temperatures |
Type |
Editorial |
|
Year |
2019 |
Publication |
Nature |
Abbreviated Journal |
Nature |
|
|
Volume |
574 |
Issue |
7776 |
Pages |
39-40 |
|
|
Keywords |
Editorial; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
|
Abstract |
The phenomenon of Bose-Einstein condensation is typically limited to extremely low temperatures. The effect has now been spotted at much higher temperatures for particles called excitons in atomically thin semiconductors. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000488832500022 |
Publication Date |
2019-10-02 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0028-0836 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
40.137 |
Times cited |
2 |
Open Access |
|
|
|
Notes |
; ; |
Approved |
Most recent IF: 40.137 |
|
|
Call Number |
UA @ admin @ c:irua:163739 |
Serial |
5413 |
|
Permanent link to this record |
|
|
|
|
Author |
Oueslati, S.; Brammertz, G.; Buffiere, M.; ElAnzeery, H.; Touayar, O.; Koeble, C.; Bekaert, J.; Meuris, M.; Poortmans, J. |
|
|
Title |
Physical and electrical characterization of high-performance Cu2ZnSnSe4 based thin film solar cells |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Thin solid films : an international journal on the science and technology of thin and thick films |
Abbreviated Journal |
Thin Solid Films |
|
|
Volume |
582 |
Issue |
582 |
Pages |
224-228 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
We report on the electrical, optical and physical properties of Cu2ZnSnSe4 solar cells using an absorber layer fabricated by selenization of sputtered Cu, Zn and Cu10Sn90 multilayers. A maximum active-area conversion efficiency of 10.4% under AM1.5G was measured with a maximum short circuit current density of 39.7 mA/cm(2), an open circuit voltage of 394 mV and a fill factor of 66.4%. We perform electrical and optical characterization using photoluminescence spectroscopy, external quantum efficiency, current-voltage and admittance versus temperature measurements in order to derive information about possible causes for the low open circuit voltage values observed. The main defects derived from these measurements are strong potential fluctuations in the absorber layer as well as a potential barrier of the order of 133 meV at the back side contact. (C) 2014 Elsevier B.V. All rights reserved. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
|
|
Language |
|
Wos |
000352225900048 |
Publication Date |
2014-10-20 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0040-6090 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.879 |
Times cited |
49 |
Open Access |
|
|
|
Notes |
; We would like to acknowledge Tom De Geyter, Greetje Godiers, and Guido Huyberechts from Flamac in Gent for sputtering of the metal layers. AGC is acknowledged for providing substrates. This research is partially funded by the Flemish government, Department Economy, Science and Innovation. ; |
Approved |
Most recent IF: 1.879; 2015 IF: 1.759 |
|
|
Call Number |
UA @ lucian @ c:irua:132504 |
Serial |
4225 |
|
Permanent link to this record |
|
|
|
|
Author |
Hasnat, A. |
|
|
Title |
Performance optimization of the nano-sized pick-up loop of a dc-SQUID |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physica C-Superconductivity And Its Applications |
Abbreviated Journal |
Physica C |
|
|
Volume |
583 |
Issue |
|
Pages |
1353852 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
A flux transformer, consisting of a superconducting primary loop (pick-up loop) in series with a superconducting secondary loop on which measurement is done, is considered to optimize the approach and sensitivity of the Superconducting QUantum Interference Device (SQUID). Performance of such a pick-up loop placed above a magnetic particle is investigated using the numerical Ginzburg-Landau (GL) simulations. By solving 3D GL equations, static properties of the device such as the distribution of Cooper-pair density and the screening current in the secondary coil have been investigated as a function of the dimensions of the primary loop. Dynamic properties, such as current-voltage characteristics and flux-dependent critical current of the device have also been addressed, all leading to conclusion that smaller size pick-up loop is the first requirement for its optimal sensitivity. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000636420000010 |
Publication Date |
2021-03-03 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0921-4534 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.404 |
Times cited |
|
Open Access |
Not_Open_Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.404 |
|
|
Call Number |
UA @ admin @ c:irua:177725 |
Serial |
7008 |
|
Permanent link to this record |
|
|
|
|
Author |
Mao, J.; Milovanović, S.P.; Andelkovic, M.; Lai, X.; Cao, Y.; Watanabe, K.; Taniguchi, T.; Covaci, L.; Peeters, F.M.; Geim, A.K.; Jiang, Y.; Andrei, E.Y. |
|
|
Title |
Evidence of flat bands and correlated states in buckled graphene superlattices |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Nature |
Abbreviated Journal |
Nature |
|
|
Volume |
584 |
Issue |
7820 |
Pages |
215-220 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
Two-dimensional atomic crystals can radically change their properties in response to external influences, such as substrate orientation or strain, forming materials with novel electronic structure(1-5). An example is the creation of weakly dispersive, 'flat' bands in bilayer graphene for certain 'magic' angles of twist between the orientations of the two layers(6). The quenched kinetic energy in these flat bands promotes electron-electron interactions and facilitates the emergence of strongly correlated phases, such as superconductivity and correlated insulators. However, the very accurate fine-tuning required to obtain the magic angle in twisted-bilayer graphene poses challenges to fabrication and scalability. Here we present an alternative route to creating flat bands that does not involve fine-tuning. Using scanning tunnelling microscopy and spectroscopy, together with numerical simulations, we demonstrate that graphene monolayers placed on an atomically flat substrate can be forced to undergo a buckling transition(7-9), resulting in a periodically modulated pseudo-magnetic field(10-14), which in turn creates a 'post-graphene' material with flat electronic bands. When we introduce the Fermi level into these flat bands using electrostatic doping, we observe a pseudogap-like depletion in the density of states, which signals the emergence of a correlated state(15-17). This buckling of two-dimensional crystals offers a strategy for creating other superlattice systems and, in particular, for exploring interaction phenomena characteristic of flat bands. Buckled monolayer graphene superlattices are found to provide an alternative to twisted bilayer graphene for the study of flat bands and correlated states in a carbon-based material. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000559831500012 |
Publication Date |
2020-08-12 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0028-0836 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
64.8 |
Times cited |
75 |
Open Access |
Not_Open_Access |
|
|
Notes |
; ; |
Approved |
Most recent IF: 64.8; 2020 IF: 40.137 |
|
|
Call Number |
UA @ admin @ c:irua:171150 |
Serial |
6513 |
|
Permanent link to this record |
|
|
|
|
Author |
Souza, J.C.B.; Vizarim, N.P.; Reichhardt, C.J.O.; Reichhardt, C.; Venegas, P.A. |
|
|
Title |
Soliton motion induced along ferromagnetic skyrmion chains in chiral thin nanotracks |
Type |
A1 Journal article |
|
Year |
2023 |
Publication |
Journal of magnetism and magnetic materials |
Abbreviated Journal |
|
|
|
Volume |
587 |
Issue |
|
Pages |
171280-171289 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Using atomistic magnetic simulations we investigate the soliton motion along a pinned skyrmion chain containing an interstitial skyrmion. We find that the soliton can exhibit stable motion along the chain without a skyrmion Hall effect for an extended range of drives. Under a constant drive the solitons have a constant velocity. We also measure the skyrmion velocity-current curves and identify the signatures of different phases including a pinned phase, stable soliton motion, and quasi-free motion at higher drives where all of the skyrmions depin from the pinning centers and move along the rigid wall. In the quasi-free motion regime, the velocity is oscillatory due to the motion of the skyrmions over the pinning sites. For increasing pinning strength, the onset of soliton motion shifts to higher values of current density. We also find that for stronger pinning, the characteristic velocity-current shape is affected by the annihilation of single or multiple skyrmions in the drive interval over which the soliton motion occurs. Our results indicate that stable skyrmion soliton motion is possible and that the solitons could be used as information carriers instead of the skyrmions themselves for technological applications. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
001086712600001 |
Publication Date |
2023-09-21 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0304-8853 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:201139 |
Serial |
9095 |
|
Permanent link to this record |
|
|
|
|
Author |
Wahab, O.J.; Daviddi, E.; Xin, B.; Sun, P.Z.; Griffin, E.; Colburn, A.W.; Barry, D.; Yagmurcukardes, M.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M.; Unwin, P.R. |
|
|
Title |
Proton transport through nanoscale corrugations in two-dimensional crystals |
Type |
A1 Journal article |
|
Year |
2023 |
Publication |
Nature |
Abbreviated Journal |
|
|
|
Volume |
620 |
Issue |
7975 |
Pages |
1-17 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
|
Abstract |
Defect-free graphene is impermeable to all atoms(1-5) and ions(6,7) under ambient conditions. Experiments that can resolve gas flows of a few atoms per hour through micrometre-sized membranes found that monocrystalline graphene is completely impermeable to helium, the smallest atom(2,5). Such membranes were also shown to be impermeable to all ions, including the smallest one, lithium(6,7). By contrast, graphene was reported to be highly permeable to protons, nuclei of hydrogen atoms(8,9). There is no consensus, however, either on the mechanism behind the unexpectedly high proton permeability(10-14) or even on whether it requires defects in graphene's crystal lattice(6,8,15-17). Here, using high-resolution scanning electrochemical cell microscopy, we show that, although proton permeation through mechanically exfoliated monolayers of graphene and hexagonal boron nitride cannot be attributed to any structural defects, nanoscale non-flatness of two-dimensional membranes greatly facilitates proton transport. The spatial distribution of proton currents visualized by scanning electrochemical cell microscopy reveals marked inhomogeneities that are strongly correlated with nanoscale wrinkles and other features where strain is accumulated. Our results highlight nanoscale morphology as an important parameter enabling proton transport through two-dimensional crystals, mostly considered and modelled as flat, and indicate that strain and curvature can be used as additional degrees of freedom to control the proton permeability of two-dimensional materials. A study using high-resolution scanning electrochemical cell microscopy attributes proton permeation through defect-free graphene and hexagonal boron nitride to transport across areas of the structure that are under strain. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
001153630400007 |
Publication Date |
2023-08-23 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0028-0836; 1476-4687 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:203827 |
Serial |
9078 |
|
Permanent link to this record |
|
|
|
|
Author |
Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C. |
|
|
Title |
The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
|
Volume |
687 |
Issue |
|
Pages |
188-193 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000412453700030 |
Publication Date |
2017-09-06 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.815 |
Times cited |
2 |
Open Access |
Not_Open_Access: Available from 01.11.2019
|
|
|
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 1.815 |
|
|
Call Number |
UA @ lucian @ c:irua:146646 |
Serial |
4795 |
|
Permanent link to this record |
|
|
|
|
Author |
Bafekry, A.; Shahrokhi, M.; Yagmurcukardes, M.; Gogova, D.; Ghergherehchi, M.; Akgenc, B.; Feghhi, S.A.H. |
|
|
Title |
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer : a first-principles study |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Surface Science |
Abbreviated Journal |
Surf Sci |
|
|
Volume |
707 |
Issue |
|
Pages |
121796 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles calculations. The phonon dispersion curves reveal the presence of imaginary frequencies and thus confirm the dynamical instability of ZnSb monolayer. The calculated electronic band structure corroborates the metallic character with fully-relativistic calculations. Moreover, we analyze the surface functionalization effect on the structural, vibrational, and electronic properties of the pristine ZnSb monolayer. The semi-fluorinated and fully-chlorinated ZnSb monolayers are shown to be dynamically stable in contrast to the ZnSb monolayer. At the same time, semi-fluorination and fully-chlorination of ZnSb monolayer could effectively modulate the metallic elec-tronic properties of pristine ZnSb. In addition, a magnetic metal to a nonmagnetic semiconductor transition with a band gap of 1 eV is achieved via fluorination, whereas a transition to a semiconducting state with 1.4 eV band gap is found via chlorination of the ZnSb monolayer. According to the optical properties analysis, the first ab-sorption peaks of the fluorinated-and chlorinated-ZnSb monolayers along the in-plane polarization are placed in the infrared range of spectrum, while they are in the middle ultraviolet for the out-of-plane polarization. Interestingly, the optically anisotropic behavior of these novel monolayers along the in-plane polarizations is highly desirable for design of polarization-sensitive photodetectors. The results of the calculations clearly proved that the tunable electronic properties of the ZnSb monolayer can be realized by chemical functionalization for application in the next generation nanoelectronic devices. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000626633500001 |
Publication Date |
2020-12-31 |
|
|
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 |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 2.062 |
|
|
Call Number |
UA @ admin @ c:irua:177623 |
Serial |
7026 |
|
Permanent link to this record |