Records |
Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
Title |
Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Computer Physics Communications |
Abbreviated Journal |
Comput Phys Commun |
Volume |
254 |
Issue |
|
Pages |
107379-10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000541251200030 |
Publication Date |
2020-05-18 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.3 |
Times cited |
14 |
Open Access |
|
Notes |
; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; |
Approved |
Most recent IF: 6.3; 2020 IF: 3.936 |
Call Number |
UA @ admin @ c:irua:170149 |
Serial |
6630 |
Permanent link to this record |
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Author |
da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
Title |
Analytical study of the energy levels in bilayer graphene quantum dots |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
78 |
Issue |
|
Pages |
392-400 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using the four-band continuum model we derive a general expression for the infinite-mass boundary condition in bilayer graphene. Applying this new boundary condition we analytically calculate the confined states and the corresponding wave functions in a bilayer graphene quantum dot in the absence and presence of a perpendicular magnetic field. Our results for the energy spectrum show an energy gap between the electron and hole states at small magnetic fields. Furthermore the electron (e) and hole (h) energy levels corresponding to the K and K' valleys exhibit the E-K(e(h)) (m) = E-K'(e(h)) (m) symmetry, where m is the angular momentum quantum number. (C) 2014 Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000341463900042 |
Publication Date |
2014-07-16 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.337 |
Times cited |
35 |
Open Access |
|
Notes |
; This work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the process number BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES program Euro-GRAPHENE (project CONGRAN), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). We thank M. Ramezani Masir and M. Grujic for helpful comments and discussions. ; |
Approved |
Most recent IF: 6.337; 2014 IF: 6.196 |
Call Number |
UA @ lucian @ c:irua:119280 |
Serial |
109 |
Permanent link to this record |
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Author |
Xu, P.; Qi, D.; Schoelz, J.K.; Thompson, J.; Thibado, P.M.; Wheeler, V.D.; Nyakiti, L.O.; Myers-Ward, R.L.; Eddy, C.R.; Gaskill, D.K.; Neek-Amal, M.; Peeters, F.M.; |
Title |
Multilayer graphene, Moire patterns, grain boundaries and defects identified by scanning tunneling microscopy on the m-plane, non-polar surface of SiC |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
80 |
Issue |
|
Pages |
75-81 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Epitaxial graphene is grown on a non-polar n(+) 6H-SiC m-plane substrate and studied using atomic scale scanning tunneling microscopy. Multilayer graphene is found throughout the surface and exhibits rotational disorder. Moire patterns of different spatial periodicities are found, and we found that as the wavelength increases, so does the amplitude of the modulations. This relationship reveals information about the interplay between the energy required to bend graphene and the interaction energy, i.e. van der Waals energy, with the graphene layer below. Our experiments are supported by theoretical calculations which predict that the membrane topographical amplitude scales with the Moire pattern wavelength, L as L-1 + alpha L-2. (C) 2014 Elsevier Ltd. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000344132400009 |
Publication Date |
2014-08-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.337 |
Times cited |
14 |
Open Access |
|
Notes |
; P.X. and P.M.T. gratefully acknowledge the financial support of ONR under grant N00014-10-1-0181 and NSF under grant DMR-0855358. L.O.N. acknowledges the support of American Society for Engineering Education and Naval Research Laboratory Postdoctoral Fellow Program. Work at the U.S. Naval Research Laboratory is supported by the Office of Naval Research. This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem Foundation of the Flemish Government, and the EUROgraphene project CONGRAN. M.N.-A was supported by the EU-Marie Curie IIF postdoc Fellowship 299855. ; |
Approved |
Most recent IF: 6.337; 2014 IF: 6.196 |
Call Number |
UA @ lucian @ c:irua:121194 |
Serial |
2221 |
Permanent link to this record |
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Author |
Dzhurakhalov, A.A.; Peeters, F.M. |
Title |
Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
49 |
Issue |
10 |
Pages |
3258-3266 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES) |
Abstract |
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable sites are determined. The H concentration is varied from a single H atom, to clusters of H atoms up to full coverage. We found that when two or more H atoms are present, the most stable configurations of H chemisorption on a single graphene layer are ortho hydrogen pairs adsorbed on one side or on both sides of the graphene sheet. The latter has the highest hydrogen binding energy. The next stable configuration is the orthopara pair combination, and then para hydrogen pairs. The structural changes of graphene caused by chemisorbed hydrogen are discussed and are compared with existing experimental data and other theoretical calculations. The obtained results will be useful for nanoengineering of graphene by hydrogenation and for hydrogen storage. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000291959300014 |
Publication Date |
2011-04-15 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.337 |
Times cited |
46 |
Open Access |
|
Notes |
; A.D. thanks M.W. Zhao for a useful correspondence. This work was supported by the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-VI). ; |
Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
Call Number |
UA @ lucian @ c:irua:90877 |
Serial |
3275 |
Permanent link to this record |
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Author |
Li, L.; Kong, X.; Leenaerts, O.; Chen, X.; Sanyal, B.; Peeters, F.M. |
Title |
Carbon-rich carbon nitride monolayers with Dirac cones : Dumbbell C4N |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
118 |
Issue |
118 |
Pages |
285-290 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp(3). Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities (2.6/2.4 x 10(5) m/s) are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone. (C) 2017 Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000401120800033 |
Publication Date |
2017-03-16 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.337 |
Times cited |
36 |
Open Access |
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Notes |
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Approved |
Most recent IF: 6.337 |
Call Number |
UA @ lucian @ c:irua:143726 |
Serial |
4588 |
Permanent link to this record |
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Author |
Li, L.; Kong, X.; Peeters, F.M. |
Title |
New nanoporous graphyne monolayer as nodal line semimetal : double Dirac points with an ultrahigh Fermi velocity |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
141 |
Issue |
141 |
Pages |
712-718 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H-4,H-4,H-4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and triple bonds of carbon. Using first-principles calculations, we systematically studied the structure, stability, and band structure of this new material. We found that its total energy is lower than that of experimentally synthesized beta-graphdiyne and it is stable at least up to 1500 K. In contrast to the single Dirac point band structure of other 2D carbon monolayers, the band structure of H-4,H-4,H-4-graphyne exhibits double Dirac points along the high-symmetry points and the corresponding Fermi velocities (1.04-1.27 x 10(6) m/s) are asymmetric and higher than that of graphene. The origin of these double Dirac points is traced back to the nodal line states, which can be well explained by a tight-binding model. The H-4,H-4,H-4-graphyne forms a moire superstructure when placed on top of a hexagonal boron nitride substrate. These properties make H-4,H-4,H-4-graphyne a promising semimetal material for applications in high-speed electronic devices. (C) 2018 Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000450312600072 |
Publication Date |
2018-10-01 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.337 |
Times cited |
38 |
Open Access |
|
Notes |
; This work was supported by the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA project TRANS2DTMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government -department EWI. ; |
Approved |
Most recent IF: 6.337 |
Call Number |
UA @ admin @ c:irua:155364 |
Serial |
5222 |
Permanent link to this record |
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Author |
Pandey, T.; Covaci, L.; Peeters, F.M. |
Title |
Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
171 |
Issue |
|
Pages |
551-559 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000598371500058 |
Publication Date |
2020-09-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.337 |
Times cited |
11 |
Open Access |
OpenAccess |
Notes |
; The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ; |
Approved |
Most recent IF: 6.337 |
Call Number |
UA @ admin @ c:irua:175014 |
Serial |
6700 |
Permanent link to this record |
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Author |
Dehdast, M.; Valiollahi, Z.; Neek-Amal, M.; Van Duppen, B.; Peeters, F.M.; Pourfath, M. |
Title |
Tunable natural terahertz and mid-infrared hyperbolic plasmons in carbon phosphide |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
178 |
Issue |
|
Pages |
625-631 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Hyperbolic polaritons in ultra thin materials such as few layers of van derWaals heterostructures provide a unique control over light-matter interaction at the nanoscale and with various applications in flat optics. Natural hyperbolic surface plasmons have been observed on thin films of WTe2 in the light wavelength range of 16-23 mu m (similar or equal to 13-18 THz) [Nat. Commun. 11, 1158 (2020)]. Using time-dependent density functional theory, it is found that carbon doped monolayer phosphorene (beta-allotrope of carbon phosphide monolayer) exhibits natural hyperbolic plasmons at frequencies above similar or equal to 5 THz which is not observed in its parent materials, i.e. monolayer of black phosphorous and graphene. Furthermore, we found that by electrostatic doping the plasmonic frequency range can be extended to the mid-infrared. (C) 2021 Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000648729800057 |
Publication Date |
2021-03-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.337 |
Times cited |
6 |
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 6.337 |
Call Number |
UA @ admin @ c:irua:179033 |
Serial |
7039 |
Permanent link to this record |
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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 |
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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. |
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Place of Publication |
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Language |
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Wos |
001041124900001 |
Publication Date |
2023-07-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526; 2050-7534 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.4 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 6.4; 2023 IF: 5.256 |
Call Number |
UA @ admin @ c:irua:198296 |
Serial |
8821 |
Permanent link to this record |
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Author |
Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. |
Title |
Indentation of graphene nano-bubbles |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
14 |
Issue |
15 |
Pages |
5876-5883 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Molecular dynamics simulations are used to investigate the effect of an AFM tip when indenting graphene nano bubbles filled by a noble gas (i.e. He, Ne and Ar) up to the breaking point. The failure points resemble those of viral shells as described by the Foppl-von Karman (FvK) dimensionless number defined in the context of elasticity theory of thin shells. At room temperature, He gas inside the bubbles is found to be in the liquid state while Ne and Ar atoms are in the solid state although the pressure inside the nano bubble is below the melting pressure of the bulk. The trapped gases are under higher hydrostatic pressure at low temperatures than at room temperature. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000776763000001 |
Publication Date |
2022-03-30 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364; 2040-3372 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 6.7 |
Call Number |
UA @ admin @ c:irua:187924 |
Serial |
7171 |
Permanent link to this record |
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Author |
Abedi, S.; Sisakht, E.T.; Hashemifar, S.J.; Cherati, N.G.; Sarsari, I.A.; Peeters, F.M. |
Title |
Prediction of novel two-dimensional Dirac nodal line semimetals in Al₂B₂ and AlB₄ monolayers |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
14 |
Issue |
31 |
Pages |
11270-11283 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Topological semimetal phases in two-dimensional (2D) materials have gained widespread interest due to their potential applications in novel nanoscale devices. Despite the growing number of studies on 2D topological nodal lines (NLs), candidates with significant topological features that combine nontrivial topological semimetal phase with superconductivity are still rare. Herein, we predict Al2B2 and AlB4 monolayers as new 2D nonmagnetic Dirac nodal line semimetals with several novel features. Our extensive electronic structure calculations combined with analytical studies reveal that, in addition to multiple Dirac points, these 2D configurations host various highly dispersed NLs around the Fermi level, all of which are semimetal states protected by time-reversal and in-plane mirror symmetries. The most intriguing NL in Al2B2 encloses the K point and crosses the Fermi level, showing a considerable dispersion and thus providing a fresh playground to explore exotic properties in dispersive Dirac nodal lines. More strikingly, for the AlB4 monolayer, we provide the first evidence for a set of 2D nonmagnetic open type-II NLs coexisting with superconductivity at a rather high transition temperature. The coexistence of superconductivity and nontrivial band topology in AlB4 not only makes it a promising material to exhibit novel topological superconducting phases, but also a rather large energy dispersion of type-II nodal lines in this configuration may offer a platform for the realization of novel topological features in the 2D limit. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000831003900001 |
Publication Date |
2022-06-20 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364; 2040-3372 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 6.7 |
Call Number |
UA @ admin @ c:irua:189505 |
Serial |
7196 |
Permanent link to this record |
|
|
|
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 |
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Corporate Author |
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Thesis |
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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 ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.7 |
Times cited |
|
Open Access |
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 |
Permanent link to this record |
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|
|
Author |
Ozaydin, H.D.; Sahin, H.; Kang, J.; Peeters, F.M.; Senger, R.T. |
Title |
Electronic and magnetic properties of 1T-TiSe2 nanoribbons |
Type |
A1 Journal article |
Year |
2015 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
2 |
Issue |
2 |
Pages |
044002 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Motivated by the recent synthesis of single layer TiSe2, we used state-of-the-art density functional theory calculations, to investigate the structural and electronic properties of zigzag and armchair-edged nanoribbons (NRs) of this material. Our analysis reveals that, differing from ribbons of other ultra-thin materials such as graphene, TiSe2 NRs have some distinctive properties. The electronic band gap of the NRs decreases exponentially with the width and vanishes for ribbons wider than 20 angstrom. For ultranarrow zigzag-edged NRs we find odd-even oscillations in the band gap width, although their band structures show similar features. Moreover, our detailed magnetic-ground-state analysis reveals that zigzag and armchair edged ribbons have non-magnetic ground states. Passivating the dangling bonds with hydrogen at the edges of the structures influences the band dispersion. Our results shed light on the characteristic properties of T phase NRs of similar crystal structures. |
Address |
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Corporate Author |
|
Thesis |
|
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000368936600005 |
Publication Date |
2015-10-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.937 |
Times cited |
20 |
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 ULAK-BIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus Short Marie Curie Fellowship. HDO, HS and RTS acknowledge the support from TUBITAK through project 114F397. ; |
Approved |
Most recent IF: 6.937; 2015 IF: NA |
Call Number |
UA @ lucian @ c:irua:131602 |
Serial |
4169 |
Permanent link to this record |
|
|
|
Author |
Van der Donck, M.; De Beule, C.; Partoens, B.; Peeters, F.M.; Van Duppen, B. |
Title |
Piezoelectricity in asymmetrically strained bilayer graphene |
Type |
A1 Journal article |
Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
3 |
Issue |
3 |
Pages |
035015 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We study the electronic properties of commensurate faulted bilayer graphene by diagonalizing the one-particle Hamiltonian of the bilayer system in a complete basis of Bloch states of the individual graphene layers. Our novel approach is very general and can be easily extended to any commensurate graphene-based heterostructure. Here, we consider three cases: (i) twisted bilayer graphene, (ii) bilayer graphene where triaxial stress is applied to one layer and (iii) bilayer graphene where uniaxial stress is applied to one layer. We show that the resulting superstructures can be divided into distinct classes, depending on the twist angle or the magnitude of the induced strain. The different classes are distinguished from each other by the interlayer coupling mechanism, resulting in fundamentally different low-energy physics. For the cases of triaxial and uniaxial stress, the individual graphene layers tend to decouple and we find significant charge transfer between the layers. In addition, this piezoelectric effect can be tuned by applying a perpendicular electric field. Finally, we show how our approach can be generalized to multilayer systems. |
Address |
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Corporate Author |
|
Thesis |
|
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000384072500003 |
Publication Date |
2016-08-31 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.937 |
Times cited |
10 |
Open Access |
|
Notes |
; This work was supported by the Research Foundation-Flanders (FWO-Vl) through aspirant research grants to MVDD, CDB, and BVD. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ lucian @ c:irua:137203 |
Serial |
4361 |
Permanent link to this record |
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|
|
Author |
Sevik, C.; Wallbank, J.R.; Gulseren, O.; Peeters, F.M.; Çakir, D. |
Title |
Gate induced monolayer behavior in twisted bilayer black phosphorus |
Type |
A1 Journal article |
Year |
2017 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
4 |
Issue |
3 |
Pages |
035025 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the electronic properties of bilayer black phosphorus with an interlayer twist angle of 90 degrees. These calculations are complemented with a simple (k) over right arrow . (p) over right arrow model which is able to capture most of the low energy features and is valid for arbitrary twist angles. The electronic spectrum of 90 degrees twisted bilayer black phosphorus is found to be x-y isotropic in contrast to the monolayer. However x-y anisotropy, and a partial return to monolayer-like behavior, particularly in the valence band, can be induced by an external out-of-plane electric field. Moreover, the preferred hole effective mass can be rotated by 90 degrees simply by changing the direction of the applied electric field. In particular, a +0.4 (-0.4) V angstrom(1) out-of-plane electric field results in a similar to 60% increase in the hole effective mass along the y (x) axis and enhances the m(y)*/m(x)* (m(x)*/m(y)*) ratio as much as by a factor of 40. Our DFT and (k) over right arrow . (p) over right arrow simulations clearly indicate that the twist angle in combination with an appropriate gate voltage is a novel way to tune the electronic and optical properties of bilayer phosphorus and it gives us a new degree of freedom to engineer the properties of black phosphorus based devices. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000406926600001 |
Publication Date |
2017-08-03 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.937 |
Times cited |
13 |
Open Access |
|
Notes |
; This work was supported by the bilateral project between the The Scientific and Technological Research Council of Turkey (TUBITAK) and FWO-Flanders, 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 (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. We acknowledge the support from TUBITAK (Grant No. 115F024), ERC Synergy grant Hetero2D and the EU Graphene Flagship Project. We also thank Vladimir Fal'ko for helpful discussions. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ lucian @ c:irua:145151 |
Serial |
4717 |
Permanent link to this record |
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|
|
Author |
Moldovan, D.; Masir, M.R.; Peeters, F.M. |
Title |
Magnetic field dependence of the atomic collapse state in graphene |
Type |
A1 Journal article |
Year |
2018 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
5 |
Issue |
1 |
Pages |
015017 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
<script type='text/javascript'>document.write(unpmarked('Quantum electrodynamics predicts that heavy atoms (Z \u003E Z(c) approximate to 170) will undergo the process of atomic collapse where electrons sink into the positron continuum and a new family of so-called collapsing states emerges. The relativistic electrons in graphene exhibit the same physics but at a much lower critical charge (Z(c) approximate to 1) which has made it possible to confirm this phenomenon experimentally. However, there exist conflicting predictions on the effect of a magnetic field on atomic collapse. These theoretical predictions are based on the continuum Dirac-Weyl equation, which does not have an exact analytical solution for the interplay of a supercritical Coulomb potential and the magnetic field. Approximative solutions have been proposed, but because the two effects compete on similar energy scales, the theoretical treatment varies depending on the regime which is being considered. These limitations are overcome here by starting from a tight-binding approach and computing exact numerical results. By avoiding special limit cases, we found a smooth evolution between the different regimes. We predict that the atomic collapse effect persists even after the magnetic field is activated and that the critical charge remains unchanged. We show that the atomic collapse regime is characterized: (1) by a series of Landau level anticrossings and (2) by the absence of root B scaling of the Landau levels with regard to magnetic field strength.')); |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000415015000001 |
Publication Date |
2017-10-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.937 |
Times cited |
13 |
Open Access |
|
Notes |
; We thank Eva Andrei, Jinhai Mao and Yuhang Jiang for insightful discussions. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Funding of the Flemish Government. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ lucian @ c:irua:147361UA @ admin @ c:irua:147361 |
Serial |
4884 |
Permanent link to this record |
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|
|
Author |
Peymanirad, F.; Singh, S.K.; Ghorbanfekr-Kalashami, H.; Novoselov, K.S.; Peeters, F.M.; Neek-Amal, M. |
Title |
Thermal activated rotation of graphene flake on graphene |
Type |
A1 Journal article |
Year |
2017 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
4 |
Issue |
2 |
Pages |
025015 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The self rotation of a graphene flake over graphite is controlled by the size, initial misalignment and temperature. Using both ab initio calculations and molecular dynamics simulations, we investigate annealing effects on the self rotation of a graphene flake on a graphene substrate. The energy barriers for rotation and drift of a graphene flake over graphene is found to be smaller than 25 meV/atom which is comparable to thermal energy. We found that small flakes (of about similar to 4 nm) are more sensitive to temperature and initial misorientation angles than larger one (beyond 10 nm). The initial stacking configuration of the flake is found to be important for its dynamics and time evolution of misalignment. Large flakes, which are initially in the AA-or AB-stacking state with small misorientation angle, rotate and end up in the AB-stacking configuration. However small flakes can they stay in an incommensurate state specially when the initial misorientation angle is larger than 2 degrees. Our results are in agreement with recent experiments. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000424399600005 |
Publication Date |
2017-02-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.937 |
Times cited |
16 |
Open Access |
|
Notes |
; We would like to acknowledge Annalisa Fasolino and MM van Wijk for providing us with the implemented parameters of REBO-KC [5] in LAMMPS. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ lucian @ c:irua:149364 |
Serial |
4984 |
Permanent link to this record |
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|
|
Author |
Li, L.L.; Partoens, B.; Xu, W.; Peeters, F.M. |
Title |
Electric-field modulation of linear dichroism and Faraday rotation in few-layer phosphorene |
Type |
A1 Journal article |
Year |
2019 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
6 |
Issue |
1 |
Pages |
015032 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Electro-optical modulators, which use an electric voltage (or an electric field) to modulate a beam of light, are essential elements in present-day telecommunication devices. Using a self-consistent tight-binding approach combined with the standard Kubo formula, we show that the optical conductivity and the linear dichroism of few-layer phosphorene can be modulated by a perpendicular electric field. We find that the field-induced charge screening plays a significant role in modulating the optical conductivity and the linear dichroism. Distinct absorption peaks are induced in the conductivity spectrum due to the strong quantum confinement along the out-of-plane direction and to the field-induced forbidden-to-allowed transitions. The field modulation of the linear dichroism becomes more pronounced with increasing number of phosphorene layers. We also show that the Faraday rotation is present in few-layer phosphorene even in the absence of an external magnetic field. This optical Hall effect is induced by the reduced lattice symmetry of few-layer phosphorene. The Faraday rotation is greatly influenced by the field-induced charge screening and is strongly dependent on the strength of perpendicular electric field and on the number of phosphorene layers. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000454321100002 |
Publication Date |
2018-11-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.937 |
Times cited |
19 |
Open Access |
|
Notes |
; This work was financially supported by the Flemish Science Foundation (FWO-Vl) and by the FLAG-ERA project TRANS-2D-TMD. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ admin @ c:irua:156776 |
Serial |
5207 |
Permanent link to this record |
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|
Author |
Van Pottelberge, R.; Moldovan, D.; Milovanović, S.P.; Peeters, F.M. |
Title |
Molecular collapse in monolayer graphene |
Type |
A1 Journal article |
Year |
2019 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
6 |
Issue |
4 |
Pages |
045047 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Atomic collapse is a phenomenon inherent to relativistic quantum mechanics where electron states dive in the positron continuum for highly charged nuclei. This phenomenon was recently observed in graphene. Here we investigate a novel collapse phenomenon when multiple sub- and supercritical charges of equal strength are put close together as in a molecule. We construct a phase diagram which consists of three distinct regions: (1) subcritical, (2) frustrated atomic collapse, and (3) molecular collapse. We show that the single impurity atomic collapse resonances rearrange themselves to form molecular collapse resonances which exhibit a distinct bonding, anti-bonding and non-bonding character. Here we limit ourselves to systems consisting of two and three charges. We show that by tuning the distance between the charges and their strength a high degree of control over the molecular collapse resonances can be achieved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000487692200003 |
Publication Date |
2019-08-30 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.937 |
Times cited |
6 |
Open Access |
|
Notes |
; We thank Matthias Van der Donck for fruitful discussions. This work was supported by the Research Foundation of Flanders (FWO-V1) through an aspirant research Grant for RVP and a postdoctoral Grant for SPM. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ admin @ c:irua:163756 |
Serial |
5422 |
Permanent link to this record |
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|
Author |
Lavor, I.R.; Cavalcante, L.S.R.; Chaves, A.; Peeters, F.M.; Van Duppen, B. |
Title |
Probing the structure and composition of van der Waals heterostructures using the nonlocality of Dirac plasmons in the terahertz regime |
Type |
A1 Journal article |
Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
Volume |
8 |
Issue |
1 |
Pages |
015014 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Dirac plasmons in graphene are very sensitive to the dielectric properties of the environment. We show that this can be used to probe the structure and composition of van der Waals heterostructures (vdWh) put underneath a single graphene layer. In order to do so, we assess vdWh composed of hexagonal boron nitride and different types of transition metal dichalcogenides (TMDs). By performing realistic simulations that account for the contribution of each layer of the vdWh separately and including the importance of the substrate phonons, we show that one can achieve single-layer resolution by investigating the nonlocal nature of the Dirac plasmon-polaritons. The composition of the vdWh stack can be inferred from the plasmon-phonon coupling once it is composed by more than two TMD layers. Furthermore, we show that the bulk character of TMD stacks for plasmonic screening properties in the terahertz regime is reached only beyond 100 layers. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000582820500001 |
Publication Date |
2020-10-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.937 |
Times cited |
2 |
Open Access |
OpenAccess |
Notes |
; This work was financially supported by the Brazilian Council for Research (CNPq), Brazilian National Council for the Improvement of Higher Education (CAPES) and by the Research Foundation Flanders (FWO) through a postdoctoral fellowship to B.V.D. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ admin @ c:irua:173507 |
Serial |
6696 |
Permanent link to this record |
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|
|
Author |
Lavor, I.R.; Chaves, A.; Peeters, F.M.; Van Duppen, B. |
Title |
Tunable coupling of terahertz Dirac plasmons and phonons in transition metal dichalcogenide-based van der Waals heterostructures |
Type |
A1 Journal article |
Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
Volume |
|
Issue |
|
Pages |
015018 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Dirac plasmons in graphene hybridize with phonons of transition metal dichalcogenides (TMDs) when the materials are combined in so-called van der Waals heterostructures (vdWh), thus forming surface plasmon-phonon polaritons (SPPPs). The extend to which these modes are coupled depends on the TMD composition and structure, but also on the plasmons' properties. By performing realistic simulations that account for the contribution of each layer of the vdWh separately, we calculate how the strength of plasmon-phonon coupling depends on the number and composition of TMD layers, on the graphene Fermi energy and the specific phonon mode. From this, we present a semiclassical theory that is capable of capturing all relevant characteristics of the SPPPs. We find that it is possible to realize both strong and ultra-strong coupling regimes by tuning graphene's Fermi energy and changing TMD layer number. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000722020100001 |
Publication Date |
2021-11-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
6.937 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ admin @ c:irua:183053 |
Serial |
7036 |
Permanent link to this record |
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|
|
Author |
Li, L.; Leenaerts, O.; Kong, X.; Chen, X.; Zhao, M.; Peeters, F.M. |
Title |
Gallium bismuth halide GaBi-X2 (X = I, Br, Cl) monolayers with distorted hexagonal framework: Novel room-temperature quantum spin Hall insulators |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Nano Research |
Abbreviated Journal |
Nano Res |
Volume |
10 |
Issue |
10 |
Pages |
2168-2180 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Quantum spin Hall (QSH) insulators with a large topologically nontrivial bulk gap are crucial for future applications of the QSH effect. Among these, group III-V monolayers and their halides, which have a chair structure (regular hexagonal framework), have been widely studied. Using first-principles calculations, we formulate a new structure model for the functionalized group III-V monolayers, which consist of rectangular GaBi-X-2 (X = I, Br, Cl) monolayers with a distorted hexagonal framework (DHF). These structures have a far lower energy than the GaBi-X-2 monolayers with a chair structure. Remarkably, the DHF GaBi-X-2 monolayers are all QSH insulators, which exhibit sizeable nontrivial band gaps ranging from 0.17 to 0.39 eV. The band gaps can be widely tuned by applying different spin-orbit coupling strengths, resulting in a distorted Dirac cone. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000401320700029 |
Publication Date |
2017-04-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1998-0124 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
7.354 |
Times cited |
15 |
Open Access |
|
Notes |
; This work was supported by the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 7.354 |
Call Number |
UA @ lucian @ c:irua:143739 |
Serial |
4598 |
Permanent link to this record |
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|
|
Author |
Pant, A.; Torun, E.; Chen, B.; Bhat, S.; Fan, X.; Wu, K.; Wright, D.P.; Peeters, F.M.; Soignard, E.; Sahin, H.; Tongay, S. |
Title |
Strong dichroic emission in the pseudo one dimensional material ZrS3 |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
8 |
Issue |
8 |
Pages |
16259-16265 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Zirconium trisulphide (ZrS3), a member of the layered transition metal trichalcogenides (TMTCs) family, has been studied by angle-resolved photoluminescence spectroscopy (ARPLS). The synthesized ZrS3 layers possess a pseudo one-dimensional nature where each layer consists of ZrS3 chains extending along the b-lattice direction. Our results show that the optical properties of few-layered ZrS3 are highly anisotropic as evidenced by large PL intensity variation with the polarization direction. Light is efficiently absorbed when the E-field is polarized along the chain (b-axis), but the field is greatly attenuated and absorption is reduced when it is polarized vertical to the 1D-like chains as the wavelength of the exciting light is much longer than the width of each 1D chain. The observed PL variation with polarization is similar to that of conventional 1D materials, i.e., nanowires, and nanotubes, except for the fact that here the 1D chains interact with each other giving rise to a unique linear dichroism response that falls between the 2D (planar) and 1D (chain) limit. These results not only mark the very first demonstration of PL polarization anisotropy in 2D systems, but also provide novel insight into how the interaction between adjacent 1D-like chains and the 2D nature of each layer influences the overall optical anisotropy of pseudo-1D materials. Results are anticipated to have an impact on optical technologies such as polarized detectors, near-field imaging, communication systems, and bio-applications relying on the generation and detection of polarized light. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000384531600018 |
Publication Date |
2016-08-09 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
7.367 |
Times cited |
54 |
Open Access |
|
Notes |
; S. Tongay gratefully acknowledges support from NSF DMR-1552220. 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). HS is supported by a FWO postdoctoral fellowship. ; |
Approved |
Most recent IF: 7.367 |
Call Number |
UA @ lucian @ c:irua:144656 |
Serial |
4116 |
Permanent link to this record |
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Author |
Meng, X.; Pant, A.; Cai, H.; Kang, J.; Sahin, H.; Chen, B.; Wu, K.; Yang, S.; Suslu, A.; Peeters, F.M.; Tongay, S.; |
Title |
Engineering excitonic dynamics and environmental stability of post-transition metal chalcogenides by pyridine functionalization technique |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
7 |
Issue |
7 |
Pages |
17109-17115 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
|
Language |
|
Wos |
http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf |
Publication Date |
2015-09-24 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
7.367 |
Times cited |
11 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 7.367; 2015 IF: 7.394 |
Call Number |
UA @ lucian @ c:irua:129434 |
Serial |
4175 |
Permanent link to this record |
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Author |
Kong, X.; Li, L.; Leenaerts, O.; Wang, W.; Liu, X.-J.; Peeters, F.M. |
Title |
Quantum anomalous Hall effect in a stable 1T-YN2 monolayer with a large nontrivial bandgap and a high Chern number |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
10 |
Issue |
17 |
Pages |
8153-8161 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The quantum anomalous Hall (QAH) effect is a topologically nontrivial phase, characterized by a non-zero Chern number defined in the bulk and chiral edge states in the boundary. Using first-principles calculations, we demonstrate the presence of the QAH effect in a 1T-YN2 monolayer, which was recently predicted to be a Dirac half metal without spin-orbit coupling (SOC). We show that the inclusion of SOC opens up a large nontrivial bandgap of nearly 0.1 eV in the electronic band structure. This results in the nontrivial bulk topology, which is confirmed by the calculation of Berry curvature, anomalous Hall conductance and the presence of chiral edge states. Remarkably, a QAH phase of high Chern number C = 3 is found, and there are three corresponding gapless chiral edge states emerging inside the bulk gap. Different substrates are also chosen to study the possible experimental realization of the 1T-YN2 monolayer, while retaining its nontrivial topological properties. Our results open a new avenue in searching for QAH insulators with high temperature and high Chern numbers, which can have nontrivial practical applications. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000432261400033 |
Publication Date |
2018-03-28 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
7.367 |
Times cited |
28 |
Open Access |
|
Notes |
; This work was supported by the Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), the National Natural Science Foundation of China (NSFC) (No. 11574008), the Thousand-Young-Talent Program of China, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl) and the FLAG-ERA project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. W. Wang acknowledges financial support from the National Natural Science Foundation of China (Grant No. 11404214) and the China Scholarship Council (CSC). ; |
Approved |
Most recent IF: 7.367 |
Call Number |
UA @ lucian @ c:irua:151519UA @ admin @ c:irua:151519 |
Serial |
5040 |
Permanent link to this record |
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Author |
Jalali, H.; Khoeini, F.; Peeters, F.M.; Neek-Amal, M. |
Title |
Hydration effects and negative dielectric constant of nano-confined water between cation intercalated MXenes |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
13 |
Issue |
2 |
Pages |
922-929 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Using electrochemical methods a profound enhancement of the capacitance of electric double layer capacitor electrodes was reported when water molecules are strongly confined into the two-dimensional slits of titanium carbide MXene nanosheets [A. Sugahara et al., Nat. Commun., 2019, 10, 850]. We study the effects of hydration on the dielectric properties of nanoconfined water and supercapacitance properties of the cation intercalated MXene. A model for the electric double layer capacitor is constructed where water molecules are strongly confined in two-dimensional slits of MXene. We report an abnormal dielectric constant and polarization of nano-confined water between MXene layers. We found that by decreasing the ionic radius of the intercalated cations and in a critical hydration shell radius the capacitance of the system increases significantly (similar or equal to 200 F g(-1)) which can be interpreted as a negative permittivity. This study builds a bridge between the fundamental understanding of the dielectric properties of nanoconfined water and the capability of using MXene films for supercapacitor technology, and in doing so provides a solid theoretical support for recent experiments. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000610368100035 |
Publication Date |
2020-12-08 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
7.367 |
Times cited |
3 |
Open Access |
Not_Open_Access |
Notes |
; ; |
Approved |
Most recent IF: 7.367 |
Call Number |
UA @ admin @ c:irua:176141 |
Serial |
6690 |
Permanent link to this record |
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Author |
Yagmurcukardes, M.; Sozen, Y.; Baskurt, M.; Peeters, F.M.; Sahin, H. |
Title |
Interface-dependent phononic and optical properties of GeO/MoSO heterostructures |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
|
Issue |
|
Pages |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The interface-dependent electronic, vibrational, piezoelectric, and optical properties of van der Waals heterobilayers, formed by buckled GeO (b-GeO) and Janus MoSO structures, are investigated by means of first-principles calculations. The electronic band dispersions show that O/Ge and S/O interface formations result in a type-II band alignment with direct and indirect band gaps, respectively. In contrast, O/O and S/Ge interfaces give rise to the formation of a type-I band alignment with an indirect band gap. By considering the Bethe-Salpeter equation (BSE) on top of G(0)W(0) approximation, it is shown that different interfaces can be distinguished from each other by means of the optical absorption spectra as a consequence of the band alignments. Additionally, the low- and high-frequency regimes of the Raman spectra are also different for each interface type. The alignment of the individual dipoles, which is interface-dependent, either weakens or strengthens the net dipole of the heterobilayers and results in tunable piezoelectric coefficients. The results indicate that the possible heterobilayers of b-GeO/MoSO asymmetric structures possess various electronic, optical, and piezoelectric properties arising from the different interface formations and can be distinguished by means of various spectroscopic techniques. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000738899600001 |
Publication Date |
2021-12-09 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
7.367 |
Times cited |
2 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 7.367 |
Call Number |
UA @ admin @ c:irua:184722 |
Serial |
6998 |
Permanent link to this record |
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Author |
Cheng, X.; Xu, W.; Wen, H.; Zhang, J.; Zhang, H.; Li, H.; Peeters, F.M.; Chen, Q. |
Title |
Electronic properties of 2H-stacking bilayer MoS₂ measured by terahertz time-domain spectroscopy |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Frontiers of physics |
Abbreviated Journal |
|
Volume |
18 |
Issue |
5 |
Pages |
53303-53311 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Bilayer (BL) molybdenum disulfide (MoS2) is one of the most important electronic structures not only in valleytronics but also in realizing twistronic systems on the basis of the topological mosaics in moire superlattices. In this work, BL MoS2 on sapphire substrate with 2H-stacking structure is fabricated. We apply the terahertz (THz) time-domain spectroscopy (TDS) for examining the basic optoelectronic properties of this kind of BL MoS2. The optical conductivity of BL MoS2 is obtained in temperature regime from 80 K to 280 K. Through fitting the experimental data with the theoretical formula, the key sample parameters of BL MoS2 can be determined, such as the electron density, the electronic relaxation time and the electronic localization factor. The temperature dependence of these parameters is examined and analyzed. We find that, similar to monolayer (ML) MoS2, BL MoS2 with 2H-stacking can respond strongly to THz radiation field and show semiconductor-like optoelectronic features. The theoretical calculations using density functional theory (DFT) can help us to further understand why the THz optoelectronic properties of BL MoS2 differ from those observed for ML MoS2. The results obtained from this study indicate that the THz TDS can be applied suitably to study the optoelectronic properties of BL MoS2 based twistronic systems for novel applications as optical and optoelectronic materials and devices. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000991955300002 |
Publication Date |
2023-05-22 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
ISSN |
2095-0462; 2095-0470 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
7.5 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 7.5; 2023 IF: 2.579 |
Call Number |
UA @ admin @ c:irua:197398 |
Serial |
8818 |
Permanent link to this record |
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Author |
Ao, Z.; Jiang, Q.; Li, S.; Liu, H.; Peeters, F.M.; Li, S.; Wang, G. |
Title |
Enhancement of the stability of fluorine atoms on defective graphene and at graphene/fluorographene interface |
Type |
A1 Journal article |
Year |
2015 |
Publication |
ACS applied materials and interfaces |
Abbreviated Journal |
Acs Appl Mater Inter |
Volume |
7 |
Issue |
7 |
Pages |
19659-19665 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Fluorinated graphene is one of the most important derivatives of graphene and has been found to have great potential in optoelectronic and photonic nanodevices. However, the stability of F atoms on fluorinated graphene under different conditions, which is essential to maintain the desired properties of fluorinated graphene, is still unclear. In this work, we investigate the diffusion of F atoms on pristine graphene, graphene with defects, and at graphene/fluorographene interfaces by using density functional theory calculations. We find that an isolated F atom diffuses easily on graphene, but those F atoms can be localized by inducing vacancies or absorbates in graphene and by creating graphene/fluorographene interfaces, which would strengthen the binding energy of F atoms on graphene and increase the diffusion energy barrier of F atoms remarkably. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000361252400018 |
Publication Date |
2015-08-24 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
1944-8244 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
7.504 |
Times cited |
35 |
Open Access |
|
Notes |
; We acknowledge the financial supports from the Chancellor's Research Fellowship Program of the University of Technology Sydney, the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish Government. This research was also supported by the National Computational Infrastructure (NCI) through the merit allocation scheme and used the NCI resources and facilities in Canberra, Australia. ; |
Approved |
Most recent IF: 7.504; 2015 IF: 6.723 |
Call Number |
UA @ lucian @ c:irua:128703 |
Serial |
4177 |
Permanent link to this record |
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Author |
Leadley, D.R.; Nicholas, R.J.; Singleton, J.; Xu, W.; Peeters, F.M.; Devreese, J.T.; Perenboom, J.A.A.J.; van Bockstal, L.; Herlach, F.; Harris, J.J.; Foxon, C.T. |
Title |
Collapse of high field magnetophonon resonance in GaAs-GaAlAs heterojunctions |
Type |
A1 Journal article |
Year |
1994 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
Volume |
73 |
Issue |
|
Pages |
589-592 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1994NZ23700021 |
Publication Date |
2002-07-27 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0031-9007; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
7.512 |
Times cited |
24 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:9278 |
Serial |
383 |
Permanent link to this record |