Records |
Author |
Milovanović, S.P.; Andelkovic, M.; Covaci, L.; Peeters, F.M. |
Title |
Band flattening in buckled monolayer graphene |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
24 |
Pages |
245427 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
The strain fields of periodically buckled graphene induce a periodic pseudomagnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudomagnetic field, we determine the necessary conditions to access the regime of correlated phases by examining the band flattening. As compared to twisted bilayer graphene the proposed system has the advantages that (1) only a single layer of graphene is needed, (2) one is not limited to hexagonal superlattices, and (3) narrower flat bandwidth and larger separation between flat bands can be induced. We, therefore, propose that periodically strained graphene single layers can become a platform for the exploration of exotic many-body phases. |
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 |
000602844600007 |
Publication Date |
2020-12-28 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
27 |
Open Access |
OpenAccess |
Notes |
; S.P.M. is supported by the Flemish Science Foundation (FWO). We thank E. Y. Andrei, Y. Jiang, and J. Mao for fruitful discussions. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:175021 |
Serial |
6684 |
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. |
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 |
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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
15 |
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 |
Villarreal, R.; Lin, P.-C.; Faraji, F.; Hassani, N.; Bana, H.; Zarkua, Z.; Nair, M.N.; Tsai, H.-C.; Auge, M.; Junge, F.; Hofsaess, H.C.; De Gendt, S.; De Feyter, S.; Brems, S.; Ahlgren, E.H.; Neyts, E.C.; Covaci, L.; Peeters, F.M.; Neek-Amal, M.; Pereira, L.M.C. |
Title |
Breakdown of universal scaling for nanometer-sized bubbles in graphene |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
Volume |
21 |
Issue |
19 |
Pages |
8103-8110 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We report the formation of nanobubbles on graphene with a radius of the order of 1 nm, using ultralow energy implantation of noble gas ions (He, Ne, Ar) into graphene grown on a Pt(111) surface. We show that the universal scaling of the aspect ratio, which has previously been established for larger bubbles, breaks down when the bubble radius approaches 1 nm, resulting in much larger aspect ratios. Moreover, we observe that the bubble stability and aspect ratio depend on the substrate onto which the graphene is grown (bubbles are stable for Pt but not for Cu) and trapped element. We interpret these dependencies in terms of the atomic compressibility of the noble gas as well as of the adhesion energies between graphene, the substrate, and trapped atoms. |
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 |
000709549100026 |
Publication Date |
2021-09-14 |
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 |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.712 |
Times cited |
24 |
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 12.712 |
Call Number |
UA @ admin @ c:irua:184137 |
Serial |
6857 |
Permanent link to this record |
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Author |
Lavor, I.R.; da Costa, D.R.; Covaci, L.; Milošević, M.V.; Peeters, F.M.; Chaves, A. |
Title |
Zitterbewegung of moiré excitons in twisted MoS₂/WSe₂ heterobilayers |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical review letters |
Abbreviated Journal |
|
Volume |
127 |
Issue |
10 |
Pages |
106801 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
The moire pattern observed in stacked noncommensurate crystal lattices, such as heterobilayers of transition metal dichalcogenides, produces a periodic modulation of their band gap. Excitons subjected to this potential landscape exhibit a band structure that gives rise to a quasiparticle dubbed the moire exciton. In the case of MoS2/WSe2 heterobilayers, the moire trapping potential has honeycomb symmetry and, consequently, the moire exciton band structure is the same as that of a Dirac-Weyl fermion, whose mass can be further tuned down to zero with a perpendicularly applied field. Here we show that, analogously to other Dirac-like particles, the moire exciton exhibits a trembling motion, also known as Zitterbewegung, whose long timescales are compatible with current experimental techniques for exciton dynamics. This promotes the study of the dynamics of moire excitons in van der Waals heterostructures as an advantageous solid-state platform to probe Zitterbewegung, broadly tunable by gating and interlayer twist angle. |
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 |
000692200800020 |
Publication Date |
2021-08-31 |
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 |
1079-7114 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
5 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:181599 |
Serial |
6896 |
Permanent link to this record |
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Author |
Pandey, T.; Covaci, L.; Milošević, M.V.; Peeters, F.M. |
Title |
Flexoelectricity and transport properties of phosphorene nanoribbons under mechanical bending |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
23 |
Pages |
235406 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We examine from first principles the flexoelectric properties of phosphorene nanoribbons under mechanical bending along armchair and zigzag directions. In both cases we find that the radial polarization depends linearly on the strain gradient. The flexoelectricity along the armchair direction is over 40% larger than along the zigzag direction. The obtained flexoelectric coefficients of phosphorene are four orders of magnitude larger than those of graphene and comparable to transition metal dichalcogenides. Analysis of charge density shows that the flexoelectricity mainly arises from the pz orbitals of phosphorus atoms. The electron mobilities in bent phosphorene can be enhanced by over 60% along the armchair direction, which is significantly higher than previous reports of mobility tuned by uniaxial strain. Our results indicate phosphorene is a candidate for a two-dimensional material applicable in flexible-electronic 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 |
000657129800006 |
Publication Date |
2021-06-02 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
12 |
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:179109 |
Serial |
6996 |
Permanent link to this record |
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Author |
Smeyers, R.; Milošević, M.V.; Covaci, L. |
Title |
Strong gate-tunability of flat bands in bilayer graphene due to moiré encapsulation between hBN monolayers |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
Volume |
15 |
Issue |
9 |
Pages |
4561-4569 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moire pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moire stacking may offer even richer benefits. Using advanced tight-binding simulations on atomistically-relaxed heterostructures, here we show that the gap at the secondary Dirac point can be opened in selected moire-stacking configurations, and is independent of any additional vertical gating of the heterostructure. On the other hand, gating can broadly tune the gap at the principal Dirac point, and may thereby strongly compress the first moire mini-band in width against the moire-induced gap at the secondary Dirac point. We reveal that in hBN-encapsulated bilayer graphene this novel mechanism can lead to isolated bands flatter than 10 meV under moderate gating, hence presenting a convenient pathway towards electronically-controlled strongly-correlated states on demand. |
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 |
000933052600001 |
Publication Date |
2023-02-07 |
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 |
6.7 |
Times cited |
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Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
Call Number |
UA @ admin @ c:irua:195249 |
Serial |
7340 |
Permanent link to this record |
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Author |
Conti, S.; Chaves, A.; Pandey, T.; Covaci, L.; Peeters, F.M.; Neilson, D.; Milošević, M.V. |
Title |
Flattening conduction and valence bands for interlayer excitons in a moire MoS₂/WSe₂ heterobilayer |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
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Volume |
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Issue |
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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 |
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Place of Publication |
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Editor |
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Language |
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Wos |
001047512300001 |
Publication Date |
2023-07-25 |
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 |
6.7 |
Times cited |
1 |
Open Access |
Not_Open_Access: Available from 25.01.2024 |
Notes |
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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 |
Linard, F.J.A.; Moura, V.N.; Covaci, L.; Milošević, M.V.; Chaves, A. |
Title |
Wave-packet scattering at a normal-superconductor interface in two-dimensional materials : a generalized theoretical approach |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Physical review B |
Abbreviated Journal |
|
Volume |
107 |
Issue |
16 |
Pages |
165306-165309 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
A wave-packet time evolution method, based on the split-operator technique, is developed to investigate the scattering of quasiparticles at a normal-superconductor interface of arbitrary profile and shape. As a practical application, we consider a system where low-energy electrons can be described as Dirac particles, which is the case for most two-dimensional materials, such as graphene and transition-metal dichalcogenides. However, the method is easily adapted for other cases such as electrons in few-layer black phosphorus or any Schrodinger quasiparticles within the effective mass approximation in semiconductors. We employ the method to revisit Andreev reflection in mono-, bi-, and trilayer graphene, where specular-and retro-reflection cases are observed for electrons scattered by a steplike superconducting region. The effect of opening a zero-gap channel across the superconducting region on the electron and hole scattering is also addressed, as an example of the versatility of the technique proposed here. |
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 |
000974675700006 |
Publication Date |
2023-04-14 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 3.7; 2023 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:196709 |
Serial |
8954 |
Permanent link to this record |
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Author |
Jorissen, B.; Covaci, L.; Partoens, B. |
Title |
Comparative analysis of tight-binding models for transition metal dichalcogenides |
Type |
A1 Journal article |
Year |
2024 |
Publication |
SciPost physics core |
Abbreviated Journal |
|
Volume |
7 |
Issue |
1 |
Pages |
004-30 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and conduct a thorough comparison of their effectiveness in capturing important electronic properties. Based on these insights, we propose a novel TB model for TMDs designed for enhanced computational efficiency. Utilizing MoS2 as a representative case, we explain why specific models offer a more accurate description. Our primary aim is to assist researchers in choosing the most appropriate TB model for their calculations on TMDs. |
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 |
001170769300001 |
Publication Date |
2024-02-06 |
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 |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
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Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:202983 |
Serial |
9012 |
Permanent link to this record |