|
Records |
|
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, descending order (down)](img/sort_desc.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 |
|
|
|
|
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, descending order (down)](img/sort_desc.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 |
|
|
|
|
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, descending order (down)](img/sort_desc.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 |
|
|
|
|
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 |
|
|
Corporate Author |
|
Thesis |
|
|
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, descending order (down)](img/sort_desc.gif) |
6.937 |
Times cited |
23 |
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 |
|
|
|
|
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 |
|
|
Corporate Author |
|
Thesis |
|
|
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, descending order (down)](img/sort_desc.gif) |
6.937 |
Times cited |
10 |
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 |
|
|
|
|
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 |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000582820500001 |
Publication Date |
2020-10-06 |
|
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, descending order (down)](img/sort_desc.gif) |
6.937 |
Times cited |
4 |
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 |
|
|
|
|
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 |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000722020100001 |
Publication Date |
2021-11-08 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
6.937 |
Times cited |
1 |
Open Access |
OpenAccess |
|
Notes |
|
Approved |
Most recent IF: 6.937 |
|
Call Number |
UA @ admin @ c:irua:183053 |
Serial |
7036 |
Permanent link to this record |
|
|
|
|
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. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000776763000001 |
Publication Date |
2022-03-30 |
|
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, descending order (down)](img/sort_desc.gif) |
6.7 |
Times cited |
2 |
Open Access |
OpenAccess |
|
Notes |
|
Approved |
Most recent IF: 6.7 |
|
Call Number |
UA @ admin @ c:irua:187924 |
Serial |
7171 |
Permanent link to this record |
|
|
|
|
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. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000831003900001 |
Publication Date |
2022-06-20 |
|
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 |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
6.7 |
Times cited |
5 |
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 |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
001047512300001 |
Publication Date |
2023-07-25 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
6.7 |
Times cited |
1 |
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 |
|
|
|
|
Author |
Pandey, T.; Peeters, F.M.; Milošević, M.V. |
|
Title |
High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity |
Type |
A1 Journal article |
|
Year |
2023 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
|
|
Volume |
11 |
Issue |
33 |
Pages |
11185-11194 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
001041124900001 |
Publication Date |
2023-07-26 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2050-7526; 2050-7534 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
6.4 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
Notes |
|
Approved |
Most recent IF: 6.4; 2023 IF: 5.256 |
|
Call Number |
UA @ admin @ c:irua:198296 |
Serial |
8821 |
Permanent link to this record |
|
|
|
|
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 |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
Language |
|
Wos |
000341463900042 |
Publication Date |
2014-07-16 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.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 |
|
|
|
|
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. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
Language |
|
Wos |
000344132400009 |
Publication Date |
2014-08-19 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.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 |
|
|
|
|
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 |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
Language |
|
Wos |
000291959300014 |
Publication Date |
2011-04-15 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.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 |
|
|
|
|
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 |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
Language |
|
Wos |
000401120800033 |
Publication Date |
2017-03-16 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
6.337 |
Times cited |
36 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 6.337 |
|
Call Number |
UA @ lucian @ c:irua:143726 |
Serial |
4588 |
Permanent link to this record |
|
|
|
|
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 |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000450312600072 |
Publication Date |
2018-10-01 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
6.337 |
Times cited |
43 |
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 |
|
|
|
|
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 |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000598371500058 |
Publication Date |
2020-09-17 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
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 |
|
|
|
|
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 |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000648729800057 |
Publication Date |
2021-03-26 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
6.337 |
Times cited |
11 |
Open Access |
Not_Open_Access |
|
Notes |
|
Approved |
Most recent IF: 6.337 |
|
Call Number |
UA @ admin @ c:irua:179033 |
Serial |
7039 |
Permanent link to this record |
|
|
|
|
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 |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000541251200030 |
Publication Date |
2020-05-18 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0010-4655 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
6.3 |
Times cited |
27 |
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 |
|
|
|
|
Author |
Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. |
|
Title |
Comment on “Misinterpretation of the Shuttleworth equation” |
Type |
A1 Journal Article |
|
Year |
2024 |
Publication |
Scripta Materialia |
Abbreviated Journal |
Scripta Materialia |
|
Volume |
250 |
Issue |
|
Pages |
116186 |
|
Keywords |
A1 Journal Article; CMT |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
|
Publication Date |
2024-05-24 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1359-6462 |
ISBN |
|
Additional Links |
|
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
6 |
Times cited |
|
Open Access |
|
|
Notes |
Research Foundation Flanders; |
Approved |
Most recent IF: 6; 2024 IF: 3.747 |
|
Call Number |
UA @ lucian @ CMT |
Serial |
9116 |
Permanent link to this record |
|
|
|
|
Author |
Ghorbanfekr, H.; Behler, J.; Peeters, F.M. |
|
Title |
Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Journal Of Physical Chemistry Letters |
Abbreviated Journal |
J Phys Chem Lett |
|
Volume |
11 |
Issue |
17 |
Pages |
7363-7370 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000569375400061 |
Publication Date |
2020-08-10 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
5.7 |
Times cited |
35 |
Open Access |
|
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; |
Approved |
Most recent IF: 5.7; 2020 IF: 9.353 |
|
Call Number |
UA @ admin @ c:irua:171996 |
Serial |
6546 |
Permanent link to this record |
|
|
|
|
Author |
Javdani, Z.; Hassani, N.; Faraji, F.; Zhou, R.; Sun, C.; Radha, B.; Neyts, E.; Peeters, F.M.; Neek-Amal, M. |
|
Title |
Clogging and unclogging of hydrocarbon-contaminated nanochannels |
Type |
A1 Journal article |
|
Year |
2022 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
J Phys Chem Lett |
|
Volume |
13 |
Issue |
49 |
Pages |
11454-11463 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000893147700001 |
Publication Date |
2022-12-05 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
5.7 |
Times cited |
|
Open Access |
OpenAccess |
|
Notes |
|
Approved |
Most recent IF: 5.7 |
|
Call Number |
UA @ admin @ c:irua:192815 |
Serial |
7263 |
Permanent link to this record |
|
|
|
|
Author |
Bacaksiz, C.; Yagmurcukardes, M.; Peeters, F.M.; Milošević, M.V. |
|
Title |
Hematite at its thinnest limit |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
|
Volume |
7 |
Issue |
2 |
Pages |
025029 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Motivated by the recent synthesis of two-dimensional alpha-Fe2O3 (Balan et al 2018 Nat. Nanotechnol. 13 602), we analyze the structural, vibrational, electronic and magnetic properties of single- and few-layer alpha-Fe2O3 compared to bulk, by ab initio and Monte-Carlo simulations. We reveal how monolayer alpha-Fe2O3 (hematene) can be distinguished from the few-layer structures, and how they all differ from bulk through observable Raman spectra. The optical spectra exhibit gradual shift of the prominent peak to higher energy, as well as additional features at lower energy when alpha-Fe2O3 is thinned down to a monolayer. Both optical and electronic properties have strong spin asymmetry, meaning that lower-energy optical and electronic activities are allowed for the single-spin state. Finally, our considerations of magnetic properties reveal that 2D hematite has anti-ferromagnetic ground state for all thicknesses, but the critical temperature for Morin transition increases with decreasing sample thickness. On all accounts, the link to available experimental data is made, and further measurements are prompted. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000537341000002 |
Publication Date |
2020-01-20 |
|
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, descending order (down)](img/sort_desc.gif) |
5.5 |
Times cited |
12 |
Open Access |
|
|
Notes |
; This work was supported by Research Foundation-Flanders (FWO-Vlaanderen). Computational resources were provided by Flemish Supercomputer Center(VSC), and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). Part of this work was also supported by FLAG-ERA project TRANS-2D-TMD and TOPBOF-UAntwerp. MY was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 5.5; 2020 IF: 6.937 |
|
Call Number |
UA @ admin @ c:irua:170301 |
Serial |
6533 |
Permanent link to this record |
|
|
|
|
Author |
Pandey, T.; Peeters, F.M.; Milošević, M.V. |
|
Title |
Pivotal role of magnetic ordering and strain in lattice thermal conductivity of chromium-trihalide monolayers |
Type |
A1 Journal article |
|
Year |
2022 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
|
Volume |
9 |
Issue |
1 |
Pages |
015034 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Understanding the coupling between spin and phonons is critical for controlling the lattice thermal conductivity (kappa ( l )) in magnetic materials, as we demonstrate here for CrX3 (X = Br and I) monolayers. We show that these compounds exhibit large spin-phonon coupling (SPC), dominated by out-of-plane vibrations of Cr atoms, resulting in significantly different phonon dispersions in ferromagnetic (FM) and paramagnetic (PM) phases. Lattice thermal conductivity calculations provide additional evidence for strong SPC, where particularly large kappa ( l ) is found for the FM phase. Most strikingly, PM and FM phases exhibit radically different behavior with tensile strain, where kappa ( l ) increases with strain for the PM phase, and strongly decreases for the FM phase-as we explain through analysis of phonon lifetimes and scattering rates. Taken all together, we uncover the high significance of SPC on the phonon transport in CrX3 monolayers, a result extendable to other 2D magnetic materials, that will be useful in further design of thermal spin devices. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000735170300001 |
Publication Date |
2021-12-13 |
|
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, descending order (down)](img/sort_desc.gif) |
5.5 |
Times cited |
2 |
Open Access |
Not_Open_Access |
|
Notes |
|
Approved |
Most recent IF: 5.5 |
|
Call Number |
UA @ admin @ c:irua:184642 |
Serial |
7010 |
Permanent link to this record |
|
|
|
|
Author |
Chaves, A.; Covaci, L.; Peeters, F.M.; Milošević, M.V. |
|
Title |
Topologically protected moiré exciton at a twist-boundary in a van der Waals heterostructure |
Type |
A1 Journal article |
|
Year |
2022 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
|
Volume |
9 |
Issue |
2 |
Pages |
025012 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
A twin boundary in one of the layers of a twisted van der Waals heterostructure separates regions with near opposite inter-layer twist angles. In a MoS<sub>2</sub>/WSe<sub>2</sub>bilayer, the regions with<inline-formula><tex-math><?CDATA $Rh^h$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>h</mi></msubsup></math><inline-graphic href=“tdmac529dieqn1.gif” type=“simple” /></inline-formula>and<inline-formula><tex-math><?CDATA $Rh^X$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>X</mi></msubsup></math><inline-graphic href=“tdmac529dieqn2.gif” type=“simple” /></inline-formula>stacking registry that defined the sub-lattices of the moiré honeycomb pattern would be mirror-reflected across such a twist boundary. In that case, we demonstrate that topologically protected chiral moiré exciton states are confined at the twist boundary. These are one-dimensional and uni-directional excitons with opposite velocities for excitons composed by electronic states with opposite valley/spin character, enabling intrinsic, guided, and far reaching valley-polarized exciton currents. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000760518100001 |
Publication Date |
2022-04-01 |
|
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, descending order (down)](img/sort_desc.gif) |
5.5 |
Times cited |
3 |
Open Access |
OpenAccess |
|
Notes |
Fonds Wetenschappelijk Onderzoek; Conselho Nacional de Desenvolvimento Científico e Tecnológico, PQ ; |
Approved |
Most recent IF: 5.5 |
|
Call Number |
CMT @ cmt @c:irua:187124 |
Serial |
7046 |
Permanent link to this record |
|
|
|
|
Author |
Çakir, D.; Sevik, C.; Peeters, F.M. |
|
Title |
Engineering electronic properties of metal-MoSe2 interfaces using self-assembled monolayers |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
|
Volume |
2 |
Issue |
46 |
Pages |
9842-9849 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Metallic contacts are critical components of electronic devices and the presence of a large Schottky barrier is detrimental for an optimal device operation. Here, we show by using first-principles calculations that a self-assembled monolayer (SAM) of polar molecules between the metal electrode and MoSe2 monolayer is able to convert the Schottky contact into an almost Ohmic contact. We choose -CH3 and -CF3 terminated short-chain alkylthiolate (i.e. SCH3 and fluorinated alkylthiolates (SCF3)) based SAMs to test our approach. We consider both high (Au) and low (Sc) work function metals in order to thoroughly elucidate the role of the metal work function. In the case of Sc, the Fermi level even moves into the conduction band of the MoSe2 monolayer upon SAM insertion between the metal surface and the MoSe2 monolayer, and hence possibly switches the contact type from Schottky to Ohmic. The usual Fermi level pinning at the metal-transition metal dichalcogenide (TMD) contact is shown to be completely removed upon the deposition of a SAM. Systematic analysis indicates that the work function of the metal surface and the energy level alignment between the metal electrode and the TMD monolayer can be tuned significantly by using SAMs as a buffer layer. These results clearly indicate the vast potential of the proposed interface engineering to modify the physical and chemical properties of MoSe2. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000344998700007 |
Publication Date |
2014-10-16 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2050-7526;2050-7534; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
5.256 |
Times cited |
22 |
Open Access |
|
|
Notes |
; Part of this work is supported by the Flemish Science Foundation (FWO-VI) 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). D. C. is supported by a FWO Pegasus-short Marie Curie Fellowship. C. S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK 113F096), Anadolu University (BAP-1306F281, -1404F158) and Turkish Academy of Science (TUBA). ; |
Approved |
Most recent IF: 5.256; 2014 IF: 4.696 |
|
Call Number |
UA @ lucian @ c:irua:122157 |
Serial |
1046 |
Permanent link to this record |
|
|
|
|
Author |
Tao, Z.H.; Dong, H.M.; Milošević, M.V.; Peeters, F.M.; Van Duppen, B. |
|
Title |
Tailoring dirac plasmons via anisotropic dielectric environment by design |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
|
Volume |
16 |
Issue |
5 |
Pages |
054030 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Dirac plasmons in a two-dimensional (2D) crystal are strongly affected by the dielectric properties of the environment, due to interaction of their electric field lines with the surrounding medium. Using graphene as a 2D reservoir of free carriers, one can engineer a material configuration that provides an anisotropic environment to the plasmons. In this work, we discuss the physical properties of Dirac plasmons in graphene surrounded by an arbitrary anisotropic dielectric and exemplify how h-BN-based heterostructures can be designed to bear the required anisotropic characteristics. We calculate how dielec-tric anisotropy impacts the spatial propagation of the plasmons and find that an anisotropy-induced plasmon mode emerges, together with a damping pathway, that stem from the out-of-plane off-diagonal elements in the dielectric tensor. Furthermore, we find that one can create hyperbolic plasmons by inher-iting the dielectric hyperbolicity of the designed material environment. Strong control over plasmon propagation patterns can be realized in a similar manner. Finally, we show that in this way one can also control the polarization of the light-matter excitations that constitute the plasmon. Taken together, our results promote the design of the dielectric environment as an effective path to tailor the plasmonic response of graphene on the nanoscopic level. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000720372500002 |
Publication Date |
2021-11-15 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
4.808 |
Times cited |
2 |
Open Access |
Not_Open_Access |
|
Notes |
|
Approved |
Most recent IF: 4.808 |
|
Call Number |
UA @ admin @ c:irua:184063 |
Serial |
7028 |
Permanent link to this record |
|
|
|
|
Author |
Berdiyorov, G.R.; Madjet, M.E.; El-Mellouhi, F.; Peeters, F.M. |
|
Title |
Effect of crystal structure on the electronic transport properties of the organometallic perovskite CH3NH3PbI3 |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Solar energy materials and solar cells
T2 – 2nd International Renewable and Sustainable Energy Conference (IRSEC), OCT 17-19, 2014, Ouarzazate, MOROCCO |
Abbreviated Journal |
Sol Energ Mat Sol C |
|
Volume |
148 |
Issue |
148 |
Pages |
60-66 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
Abstract |
Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of the crystal lattice structure of organometallic perovskite CH3NH3PbI3 on its electronic transport properties. Both dispersive interactions and spin-orbit coupling are taken into account in describing structural and electronic properties of the system. We consider two different phases of the material, namely the orthorhombic and cubic lattice structures, which are energetically stable at low (< 160 K) and high (> 330 K) temperatures, respectively. The sizable geometrical differences between the two structures in term of lattice parameters, PbI6 octahedral tilts, rotation and deformations, have considerable impact on the transport properties of the material. For example, at zero bias and for all considered electron energies, the cubic phase has a larger transmission than the orthorhombic one, although both show similar electronic densities of states. Depending on the applied voltage, the current in the cubic system can be several orders of magnitude larger as compared to the one obtained for the orthorhombic sample. We attribute this enhancement in the transmission to the presence of extended states in the cubic phase due to the symmetrically shaped and ordered PbI6 octaherdra. (C) 2015 Elsevier B.V. All rights reserved. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
Elsevier science bv |
Place of Publication |
Amsterdam |
Editor |
|
|
Language |
|
Wos |
000371944500011 |
Publication Date |
2015-11-06 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0927-0248 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
4.784 |
Times cited |
16 |
Open Access |
|
|
Notes |
; ; |
Approved |
Most recent IF: 4.784 |
|
Call Number |
UA @ lucian @ c:irua:133151 |
Serial |
4163 |
Permanent link to this record |
|
|
|
|
Author |
Berdiyorov, G.R.; El-Mellouhi, F.; Madjet, M.E.; Alharbi, F.H.; Peeters, F.M.; Kais, S. |
|
Title |
Effect of halide-mixing on the electronic transport properties of organometallic perovskites |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Solar energy materials and solar cells
T2 – 2nd International Renewable and Sustainable Energy Conference (IRSEC), OCT 17-19, 2014, Ouarzazate, MOROCCO |
Abbreviated Journal |
Sol Energ Mat Sol C |
|
Volume |
148 |
Issue |
148 |
Pages |
2-10 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
Abstract |
Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of iodide/chloride and iodide/bromide mixing on the electronic transport in lead based organometallic perovskite CH3NH3PbI3, which is known to be an effective tool to tune the electronic and optical properties of such materials. We found that depending on the level and position of the halide mixing, the electronic transport can be increased by more than a factor of 4 for a given voltage biasing. The largest current is observed for small concentration of bromide substitutions located at the equatorial sites. However, full halide substitution has a negative effect on the transport properties of this material: the current drops by an order of magnitude for both CH3NH3PbCl3 and CH3NH3PbBr3 samples. (C) 2015 Elsevier B.V. All rights reserved. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
Elsevier science bv |
Place of Publication |
Amsterdam |
Editor |
|
|
Language |
|
Wos |
000371944500002 |
Publication Date |
2015-12-18 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0927-0248 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
4.784 |
Times cited |
23 |
Open Access |
|
|
Notes |
; ; |
Approved |
Most recent IF: 4.784 |
|
Call Number |
UA @ lucian @ c:irua:133150 |
Serial |
4165 |
Permanent link to this record |
|
|
|
|
Author |
Bafekry, A.; Stampfl, C.; Peeters, F.M. |
|
Title |
Dirac half-metallicity of thin PdCl₃ nanosheets : investigation of the effects of external fields, surface adsorption and defect engineering on the electronic and magnetic properties |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Scientific Reports |
Abbreviated Journal |
Sci Rep-Uk |
|
Volume |
10 |
Issue |
1 |
Pages |
213-215 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
Abstract |
PdCl3 belongs to a novel class of Dirac materials with Dirac spin-gapless semiconducting characteristics. In this paper based, on first-principles calculations, we have systematically investigated the effect of adatom adsorption, vacancy defects, electric field, strain, edge states and layer thickness on the electronic and magnetic properties of PdCl3 (palladium trichloride). Our results show that when spin-orbital coupling is included, PdCl3 exhibits the quantum anomalous Hall effect with a non-trivial band gap of 24 meV. With increasing number of layers, from monolayer to bulk, a transition occurs from a Dirac half-metal to a ferromagnetic metal. On application of a perpendicular electrical field to bilayer PdCl3, we find that the energy band gap decreases with increasing field. Uniaxial and biaxial strain, significantly modifies the electronic structure depending on the strain type and magnitude. Adsorption of adatom and topological defects have a dramatic effect on the electronic and magnetic properties of PdCl3. In particular, the structure can become a metal (Na), half-metal (Be, Ca, Al, Ti, V, Cr, Fe and Cu with, respective, 0.72, 9.71, 7.14, 6.90, 9.71, 4.33 and 9.5 μB magnetic moments), ferromagnetic-metal (Sc, Mn and Co with 4.55, 7.93 and 2.0 μB), spin-glass semiconductor (Mg, Ni with 3.30 and 8.63 μB), and dilute-magnetic semiconductor (Li, K and Zn with 9.0, 9.0 and 5.80 μB magnetic moment, respectively). Single Pd and double Pd + Cl vacancies in PdCl3 display dilute-magnetic semiconductor characteristics, while with a single Cl vacancy, the material becomes a half-metal. The calculated optical properties of PdCl3 suggest it could be a good candidate for microelectronic and optoelectronics devices. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000562795700001 |
Publication Date |
2020-01-14 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
4.6 |
Times cited |
29 |
Open Access |
|
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). We are thankful for comments by Sevil Sarikurt from the department of physics in Dokuz Eylul University. In addition, we acknowledge OpenMX team for OpenMX code. ; |
Approved |
Most recent IF: 4.6; 2020 IF: 4.259 |
|
Call Number |
UA @ admin @ c:irua:169751 |
Serial |
6483 |
Permanent link to this record |