Records |
Author |
Kenawy, A.; Magnus, W.; Milošević, M.V.; Sorée, B. |
Title |
Electronically tunable quantum phase slips in voltage-biased superconducting rings as a base for phase-slip flux qubits |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Superconductor Science & Technology |
Abbreviated Journal |
Supercond Sci Tech |
Volume |
33 |
Issue |
12 |
Pages |
125002 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Quantum phase slips represent a coherent mechanism to couple flux states of a superconducting loop. Since their first direct observation, there have been substantial developments in building charge-insensitive quantum phase-slip circuits. At the heart of these devices is a weak link, often a nanowire, interrupting a superconducting loop. Owing to the very small cross-sectional area of such a nanowire, quantum phase slip rates in the gigahertz range can be achieved. Instead, here we present the use of a bias voltage across a superconducting loop to electrostatically induce a weak link, thereby amplifying the rate of quantum phase slips without physically interrupting the loop. Our simulations reveal that the bias voltage modulates the free energy barrier between subsequent flux states in a very controllable fashion, providing a route towards a phase-slip flux qubit with a broadly tunable transition frequency. |
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 |
000577207000001 |
Publication Date |
2020-09-16 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-2048 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.6 |
Times cited |
4 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.6; 2020 IF: 2.878 |
Call Number |
UA @ admin @ c:irua:172643 |
Serial |
6503 |
Permanent link to this record |
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Author |
Li, L.; Kong, X.; Chen, X.; Li, J.; Sanyal, B.; Peeters, F.M. |
Title |
Monolayer 1T-LaN₂ : Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
117 |
Issue |
14 |
Pages |
143101 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to their rich magnetic properties. Here, we focus on rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN2. Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. The monolayer shows the ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN2 is a Dirac spin-gapless semiconductor of p-state. When the spin-orbit coupling is taken into account, a large nontrivial indirect bandgap (86/354meV) can be opened at the Dirac point, and three chiral edge states are obtained, corresponding to a high Chern number of C=3, implying that monolayer 1T-LaN2 is a Chern insulator. Importantly, this kind of band structure is expected to occur in more monolayers of rare-earth-metal dinitride with a 1T structural phase. |
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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 |
000578551800001 |
Publication Date |
2020-10-06 |
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 |
0003-6951; 1077-3118 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4 |
Times cited |
19 |
Open Access |
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Notes |
; This work was supported by the Natural Science Foundation of Hebei Province (Grant No. A2020202031), the FLAG-ERA project TRANS2DTMD, the Swedish Research Council project grant (No. 2016-05366), and the Swedish Research Links program grant (No. 2017-05447). The 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, and Swedish National Infrastructure for Computing (SNIC). A portion of this research (Xiangru Kong) was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. Xin Chen thanks the China scholarship council for financial support from the China Scholarship Council (CSC, No. 201606220031). ; |
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
Call Number |
UA @ admin @ c:irua:172674 |
Serial |
6564 |
Permanent link to this record |
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Author |
Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Peeters, F.M.; Çakir, D. |
Title |
Assessment of sulfur-functionalized MXenes for li-ion battery applications |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
124 |
Issue |
39 |
Pages |
21293-21304 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The surface termination of MXenes greatly determines the electrochemical properties and ion kinetics on their surfaces. So far, hydroxyl-, oxygen-, and fluorine-terminated MXenes have been widely studied for energy storage applications. Recently, sulfur-functionalized MXene structures, which possess low diffusion barriers, have been proposed as candidate materials to enhance battery performance. We performed first-principles calculations on the structural, stability, electrochemical, and ion dynamic properties of Li-adsorbed sulfur-functionalized groups 3B, 4B, 5B, and 6B transition-metal (M)-based MXenes (i.e., M2CS2 with M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W). We performed phonon calculations, which indicated that all of the above M2CS2 MXenes, except for Sc, are dynamically stable at T = 0 K. The ground-state structure of each M2CS2 monolayer depends on the type of M atom. For instance, while sulfur prefers to sit at the FCC site on Ti2CS2, it occupies the HCP site of Cr-based MXene. We determined the Li adsorption configurations at different concentrations using the cluster expansion method. The highest maximum open-circuit voltages were computed for the group 4B element (i.e., Ti, Zr, and Hf)-based M2CS2, which are larger than 2.1 V, while their average voltages are approximately 1 V. The maximum voltage for the group 6B element (i.e., Cr, Mo, W)-based M2CS2 is less than 1 V, and the average voltage is less than 0.71 V. We found that S functionalization is helpful for capacity improvements over the O-terminated MXenes. In this respect, the computed storage gravimetric capacity may reach up to 417.4 mAh/g for Ti2CS2 and 404.5 mAh/g for V2CS2. Ta-, Cr-, Mo-, and W-based M2CS2 MXenes show very low capacities, which are less than 100 mAh/g. The Li surface diffusion energy barriers for all of the considered MXenes are less than 0.22 eV, which is favorable for high charging and discharging rates. Finally, ab initio molecular dynamic simulations performed at 400 K and bond-length analysis with respect to Li concentration verify that selected promising systems are robust against thermally induced perturbations that may induce structural transformations or distortions and undesirable Li release. |
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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 |
000577151900008 |
Publication Date |
2020-09-01 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
24 |
Open Access |
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Notes |
; Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118F512 and the Air Force Office of Scientific Research under award no. FA9550-19-1-7048. This work was performed in part at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118C026. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
Call Number |
UA @ admin @ c:irua:172693 |
Serial |
6452 |
Permanent link to this record |
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Author |
Osca, J.; Sorée, B. |
Title |
Skyrmion spin transfer torque due to current confined in a nanowire |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
12 |
Pages |
125436 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In this work we compute the torque field present in a ferromagnet in contact with a metallic nanowire when a skyrmion is present. If the nanowire is narrow enough, then the current is carried by a single conduction band. In this regime the classical torque model breaks down and we show that a skyrmion driven by spin transfer torque moves in a different direction than predicted by the classical model. However, the amount of charge current required to move a skyrmion with a certain velocity in the single-band regime is similar to a classical model of torque where it is implicitly assumed current transport by many conduction bands. The single-band regime is more efficient creating spin current from charge current because of the perfect polarization of the single band but is less efficient creating torque from spin current. Nevertheless, it is possible to take profit of the single-band regime to move skyrmions even with no net charge or spin current flowing between the device contacts. We have also been able to recover the classical limit considering an ensemble of only a few electronic states. In this limit we have discovered that electron diffusion needs to be considered even in ballistic nanowires due the effect of the skyrmion structure on the electron current. |
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 |
000573775300004 |
Publication Date |
2020-09-30 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
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Open Access |
|
Notes |
; The authors thanks Llorenc Serra for useful discussion on the conduction electron quantum model. We also want to show gratitude to Dimitrios Andrikopoulos for sharing his knowledge about the available bibliography and to F. J. P. van Duijn for his comments on earlier versions of this manuscript. We acknowledge the Horizon 2020 project SKYTOP “Skyrmion-Topological Insulator and Weyl Semimetal Technology” (FETPROACT-2018-01, No. 824123). Finally, J.O. also acknowledges the postdoctoral fellowship provided by KU Leuven. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:172727 |
Serial |
6604 |
Permanent link to this record |
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Author |
Chaves, A.; Moura, V.N.; Linard, F.J.A.; Covaci, L.; Milošević, M.V. |
Title |
Tunable magnetic focusing using Andreev scattering in superconductor-graphene hybrid devices |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
128 |
Issue |
12 |
Pages |
124303 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We perform the wavepacket dynamics simulation of a graphene-based device where propagating electron trajectories are tamed by an applied magnetic field toward a normal/superconductor interface. The magnetic field controls the incidence angle of the incoming electronic wavepacket at the interface, which results in the tunable electron-hole ratio in the reflected wave function due to the angular dependence of the Andreev reflection. Here, mapped control of the quasiparticle trajectories by the external magnetic field not only defines an experimental probe for fundamental studies of the Andreev reflection in graphene but also lays the foundation for further development of magnetic focusing devices based on nanoengineered superconducting two-dimensional materials. |
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 |
000576393200002 |
Publication Date |
2020-09-28 |
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 |
0021-8979; 1089-7550 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.2 |
Times cited |
1 |
Open Access |
Not_Open_Access |
Notes |
; This work was supported by the Brazilian Council for Research (CNPq) through the PRONEX/FUNCAP and PQ programs and by the Research Foundation-Flanders (FWO). ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
Call Number |
UA @ admin @ c:irua:172730 |
Serial |
6639 |
Permanent link to this record |
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Author |
Lavor, I.R.; Cavalcante, L.S.R.; Chaves, A.; Peeters, F.M.; Van Duppen, B. |
Title |
Probing the structure and composition of van der Waals heterostructures using the nonlocality of Dirac plasmons in the terahertz regime |
Type |
A1 Journal article |
Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
Volume |
8 |
Issue |
1 |
Pages |
015014 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Dirac plasmons in graphene are very sensitive to the dielectric properties of the environment. We show that this can be used to probe the structure and composition of van der Waals heterostructures (vdWh) put underneath a single graphene layer. In order to do so, we assess vdWh composed of hexagonal boron nitride and different types of transition metal dichalcogenides (TMDs). By performing realistic simulations that account for the contribution of each layer of the vdWh separately and including the importance of the substrate phonons, we show that one can achieve single-layer resolution by investigating the nonlocal nature of the Dirac plasmon-polaritons. The composition of the vdWh stack can be inferred from the plasmon-phonon coupling once it is composed by more than two TMD layers. Furthermore, we show that the bulk character of TMD stacks for plasmonic screening properties in the terahertz regime is reached only beyond 100 layers. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000582820500001 |
Publication Date |
2020-10-06 |
Series Editor |
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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 |
2053-1583 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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 |
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Author |
Chen, X.; Bouhon, A.; Li, L.; Peeters, F.M.; Sanyal, B. |
Title |
PAI-graphene : a new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
170 |
Issue |
|
Pages |
477-486 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the reported 2D allotropes of graphene. Crucially, the crystal structure realizes a nonsymmorphic layer group that enforces a nontrivial global topology of the band structure with two Dirac cones lying perfectly at the Fermi level. The absence of electron/hole pockets makes PAI-graphene a pristine crystalline topological semimetal having anisotropic Fermi velocities with a high value of 7.0 x 10(5) m/s. We show that while the semimetallic property of the allotrope is robust against the application of strain, the positions of the Dirac cone and the Fermi velocities can be modified significantly with strain. Moreover, by combining strain along both the x- and y-directions, two band inversions take place at G leading to the annihilation of the Dirac nodes demonstrating the possibility of strain-controlled conversion of a topological semimetal into a semiconductor. Finally we formulate the bulk-boundary correspondence of the topological nodal phase in the form of a generalized Zak-phase argument finding a perfect agreement with the topological edge states computed for different edge-terminations. (C) 2020 The Author(s). Published by Elsevier Ltd. |
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 |
000579779800047 |
Publication Date |
2020-08-21 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
10.9 |
Times cited |
43 |
Open Access |
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Notes |
; We thank S. Nahas, for helpful discussions. This work is supported by the project grant (2016e05366) and Swedish Research Links program grant (2017e05447) from the Swedish Research Council, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), the FLAG-ERA project TRANS 2D TMD. Linyang Li acknowledges financial support from the Natural Science Foundation of Hebei Province (Grant No. A2020202031). X.C. thanks China scholarship council for financial support (No. 201606220031). X.C. and B.S. acknowledge SNIC-UPPMAX, SNIC-HPC2N, and SNIC-NSC centers under the Swedish National Infrastructure for Computing (SNIC) resources for the allocation of time in high-performance supercomputers. Moreover, supercomputing resources from PRACE DECI-15 project DYNAMAT are gratefully acknowledged. ; |
Approved |
Most recent IF: 10.9; 2020 IF: 6.337 |
Call Number |
UA @ admin @ c:irua:173513 |
Serial |
6577 |
Permanent link to this record |
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Author |
Devolder, T.; Bultynck, O.; Bouquin, P.; Nguyen, V.D.; Rao, S.; Wan, D.; Sorée, B.; Radu, I.P.; Kar, G.S.; Couet, S. |
Title |
Back hopping in spin transfer torque switching of perpendicularly magnetized tunnel junctions |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
18 |
Pages |
184406 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We analyze the phenomenon of back hopping in spin-torque induced switching of the magnetization in perpendicularly magnetized tunnel junctions. The analysis is based on single-shot time-resolved conductance measurements of the pulse-induced back hopping. Studying several material variants reveals that the back hopping is a feature of the nominally fixed system of the tunnel junction. The back hopping is found to proceed by two sequential switching events that lead to a final state P' of conductance close to-but distinct from-that of the conventional parallel state. The P' state does not exist at remanence. It generally relaxes to the conventional antiparallel state if the current is removed. The P' state involves a switching of the sole spin-polarizing part of the fixed layers. The analysis of literature indicates that back hopping occurs only when the spin-polarizing layer is too weakly coupled to the rest of the fixed system, which justifies a posteriori the mitigation strategies of back hopping that were implemented empirically in spin-transfer-torque magnetic random access memories. |
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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 |
000587594900005 |
Publication Date |
2020-11-09 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
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Open Access |
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Notes |
; This work was supported in part by the IMEC's Industrial Affiliation Program on STT-MRAM device, and in part by the imec IIAP core CMOS and the Beyond CMOS program of Intel Corporation. T. D. and P. B. thank Jonathan Z. Sun for constructive discussions on the BH phenomenon. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:173524 |
Serial |
6458 |
Permanent link to this record |
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Author |
Plumadore, R.; Baskurt, M.; Boddison-Chouinard, J.; Lopinski, G.; Modarresi, M.; Potasz, P.; Hawrylak, P.; Sahin, H.; Peeters, F.M.; Luican-Mayer, A. |
Title |
Prevalence of oxygen defects in an in-plane anisotropic transition metal dichalcogenide |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
20 |
Pages |
205408 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Atomic scale defects in semiconductors enable their technological applications and realization of different quantum states. Using scanning tunneling microscopy and spectroscopy complemented by ab initio calculations we determine the nature of defects in the anisotropic van der Waals layered semiconductor ReS2. We demonstrate the in-plane anisotropy of the lattice by directly visualizing chains of rhenium atoms forming diamond-shaped clusters. Using scanning tunneling spectroscopy we measure the semiconducting gap in the density of states. We reveal the presence of lattice defects and by comparison of their topographic and spectroscopic signatures with ab initio calculations we determine their origin as oxygen atoms absorbed at lattice point defect sites. These results provide an atomic-scale view into the semiconducting transition metal dichalcogenides, paving the way toward understanding and engineering their properties. |
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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 |
000587595800007 |
Publication Date |
2020-11-09 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
9 |
Open Access |
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Notes |
; The authors acknowledge funding from National Sciences and Engineering Research Council (NSERC) Discovery Grant No. RGPIN-2016-06717. We also acknowledge the support of the Natural Sciences and Engineering Research Council of Canada (NSERC) through QC2DM Strategic Project No. STPGP 521420. P.H. thanks uOttawa Research Chair in Quantum Theory of Materials for support. P.P. acknowledges partial financial support from National Science Center (NCN), Poland, Grant Maestro No. 2014/14/A/ST3/00654, and calculations were performed in theWroclaw Center for Networking and Supercomputing. H.S. acknowledges financial support from TUBITAK under Project No. 117F095 and from Turkish Academy of Sciences under the GEBIP program. Our computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:173525 |
Serial |
6584 |
Permanent link to this record |
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Author |
Li, Q.N.; Xu, W.; Xiao, Y.M.; Ding, L.; Van Duppen, B.; Peeters, F.M. |
Title |
Optical absorption window in Na₃Bi based three-dimensional Dirac electronic system |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
128 |
Issue |
15 |
Pages |
155707 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We present a detailed theoretical study of the optoelectronic properties of a Na3Bi based three-dimensional Dirac electronic system (3DDES). The optical conductivity is evaluated using the energy-balance equation derived from a Boltzmann equation, where the electron Hamiltonian is taken from a simplified k . p approach. We find that for short-wavelength irradiation, the optical absorption in Na3Bi is mainly due to inter-band electronic transitions. In contrast to the universal optical conductance observed for graphene, the optical conductivity for Na3Bi based 3DDES depends on the radiation frequency but not on temperature, carrier density, and electronic relaxation time. In the radiation wavelength regime of about 5 mu m, < lambda < 200 mu m, an optical absorption window is found. This is similar to what is observed in graphene. The position and width of the absorption window depend on the direction of the light polarization and sensitively on temperature, carrier density, and electronic relaxation time. Particularly, we demonstrate that the inter-band optical absorption channel can be switched on and off by applying the gate voltage. This implies that similar to graphene, Na3Bi based 3DDES can also be applied in infrared electro-optical modulators. Our theoretical findings are helpful in gaining an in-depth understanding of the basic optoelectronic properties of recently discovered 3DDESs. |
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 |
000585807400004 |
Publication Date |
2020-10-21 |
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 |
0021-8979; 1089-7550 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record |
Impact Factor |
3.2 |
Times cited |
1 |
Open Access |
|
Notes |
; This work was supported by the National Natural Science Foundation of China (NNSFC Nos. U1930116, U1832153, 11764045, 11574319, and 11847054) and the Center of Science and Technology of Hefei Academy of Science (No. 2016FXZY002). Applied Basic Research Foundation of Department of Science and Technology of Yunnan Province (No. 2019FD134), the Department of Education of Yunnan Province (No. 2018JS010), the Young Backbone Teachers Training Program of Yunnan University, and the Department of Science and Technology of Yunnan Province are acknowledged. ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
Call Number |
UA @ admin @ c:irua:173591 |
Serial |
6571 |
Permanent link to this record |
|
|
|
Author |
Zhao, X.N.; Xu, W.; Xiao, Y.M.; Van Duppen, B. |
Title |
Spin polarization in monolayer MoS₂ in the presence of proximity-induced interactions |
Type |
A1 Journal article |
Year |
2020 |
Publication |
International Journal Of Modern Physics C |
Abbreviated Journal |
Int J Mod Phys C |
Volume |
31 |
Issue |
10 |
Pages |
2050143 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
When monolayer (ML) MoS2 is placed on a substrate, the proximity-induced interactions such as the Rashba spin-orbit coupling (RSOC) and exchange interaction (EI) can be introduced. Thus, the electronic system can behave like a spintronic device. In this study, we present a theoretical study on how the presence of the RSCO and EI can lead to the band splitting, the lifting of the valley degeneracy and to the spin polarization in n- and p-type ML MoS2. We find that the maxima of the in-plane spin orientation in the conduction and valence bands in ML MoS2 depend on the Rashba parameter and the effective Zeeman field factor. At a fixed Rashba parameter, the minima of the split conduction band and the maxima of the split valence band along with the spin polarization in ML MoS2 can be tuned effectively by varying the effective Zeeman field factor. On the basis that the EI can be induced by placing the ML MoS2 on a ferromagnetic substrate or by magnetic doping in ML MoS2, we predict that the interesting spintronic effects can be observed in n- and p-type ML MoS2. This work can be helpful to gain an in-depth understanding of the basic physical properties of ML MoS2 for application in advanced electronic and optoelectronic 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 |
000583803200009 |
Publication Date |
2020-06-09 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
0129-1831 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record |
Impact Factor |
1.9 |
Times cited |
|
Open Access |
|
Notes |
; This work was supported by the Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province and by the Chinese Academy of Sciences. ; |
Approved |
Most recent IF: 1.9; 2020 IF: 1.171 |
Call Number |
UA @ admin @ c:irua:173635 |
Serial |
6609 |
Permanent link to this record |
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|
Author |
Yagmurcukardes, M. |
Title |
Stable anisotropic single-layer of ReTe₂ : a first principles prediction |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Turkish Journal of Physics |
Abbreviated Journal |
|
Volume |
44 |
Issue |
5 |
Pages |
450-457 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In order to investigate the structural, vibrational, electronic, and mechanical features of single-layer ReTe2 first-principles calculations are performed. Dynamical stability analyses reveal that single-layer ReTe2 crystallize in a distorted phase while its 1H and 1T phases are dynamically unstable. Raman spectrum calculations show that single-layer distorted phase of ReTe2 exhibits 18 Raman peaks similar to those of ReS2 and ReSe2. Electronically, single-layer ReTe2 is shown to be an indirect gap semiconductor with a suitable band gap for optoelectronic applications. In addition, it is found that the formation of Re-units in the crystal induces anisotropic mechanical parameters. The in-plane stiffness and Poisson ratio are shown to be significantly dependent on the lattice orientation. Our findings indicate that single-layer form of ReTe2 can only crystallize in a dynamically stable distorted phase formed by the Re-units. Single-layer of distorted ReTe2 can be a potential in-plane anisotropic material for various nanotechnology applications. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000585330600004 |
Publication Date |
2020-09-20 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
1300-0101 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
; Computational resources were provided by the Scientific and Technological Research Council of Turkey (TUBITAK) Turkish Academic Network and Information Center (ULAKBIM), High Performance and Grid Computing Center (TR-Grid e-Infrastructure) and by Flemish Supercomputer Center (VSC). This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:174296 |
Serial |
6698 |
Permanent link to this record |
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|
|
Author |
Foumani, A.A.; Forster, D.J.; Ghorbanfekr, H.; Weber, R.; Graf, T.; Niknam, A.R. |
Title |
Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
Volume |
537 |
Issue |
|
Pages |
147775 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence. |
Address |
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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 |
000582798700006 |
Publication Date |
2020-09-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0169-4332 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.387 |
Times cited |
2 |
Open Access |
Not_Open_Access |
Notes |
; The authors thank the Center for High-Performance Computing at Shahid Beheshti University of Iran (SARMAD) for making available the computational resources required for this work. ; |
Approved |
Most recent IF: 3.387 |
Call Number |
UA @ admin @ c:irua:174299 |
Serial |
6683 |
Permanent link to this record |
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|
Author |
Obeid, M.M.; Bafekry, A.; Rehman, S.U.; Nguyen, C., V. |
Title |
A type-II GaSe/HfS₂ van der Waals heterostructure as promising photocatalyst with high carrier mobility |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
Volume |
534 |
Issue |
|
Pages |
147607 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In this paper, the electronic, optical, and photocatalytic properties of GaSe/HfS2 heterostructure are studied via first-principles calculations. The stability of the vertically stacked heterobilayers is validated by the binding energy, phonon spectrum, and ab initio molecular dynamics simulation. The results reveal that the most stable GaSe/HfS2 heterobilayer retains a type-II alignment with an indirect bandgap 1.40 eV. As well, the results also show strong optical absorption intensity in the studied heterostructure (1.8 x 10(5) cm(-1)). The calculated hole mobility is 1376 cm(2) V-1 s(-1), while electron mobility reaches 911 cm(2) V-1 s(-1) along the armchair and zigzag directions. By applying an external electric field, the bandgap and band offset of the designed heterostructure can be effectively modified. Remarkably, a stronger external electric field can create nearly free electron states in the vicinity of the bottom of the conduction band, which induces indirect-to-direct bandgap transition as well as a semiconductor-to-metal transition. In contrast, the electronic properties of GaSe/HfS2 heterostructure are predicted to be insensitive to biaxial strain. The current work reveals that GaSe/HfS2 heterostructure is a promising candidate as a novel photocatalytic material for hydrogen generation in the visible range. |
Address |
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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 |
000582367700045 |
Publication Date |
2020-08-20 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
0169-4332 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.7 |
Times cited |
4 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
Call Number |
UA @ admin @ c:irua:174301 |
Serial |
6682 |
Permanent link to this record |
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Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
Title |
Machine learning approach to constructing tight binding models for solids with application to BiTeCl |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
128 |
Issue |
21 |
Pages |
215107 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Finding a tight-binding (TB) model for a desired solid is always a challenge that is of great interest when, e.g., studying transport properties. A method is proposed to construct TB models for solids using machine learning (ML) techniques. The approach is based on the LCAO method in combination with Slater-Koster (SK) integrals, which are used to obtain optimal SK parameters. The lattice constant is used to generate training examples to construct a linear ML model. We successfully used this method to find a TB model for BiTeCl, where spin-orbit coupling plays an essential role in its topological behavior. |
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 |
000597311900001 |
Publication Date |
2020-12-03 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.2 |
Times cited |
10 |
Open Access |
|
Notes |
; This work was supported by the Methusalem program of the Flemish government and was partially supported by BOF (UAntwerpen Grant Reference No. ADPERS/BAP/RS/ 2019). We would like to thank one of the anonymous referees for assisting us in making the paper more accessible to the reader. ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
Call Number |
UA @ admin @ c:irua:174380 |
Serial |
6691 |
Permanent link to this record |
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Author |
Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. |
Title |
Two distinctive regimes in the charge transport of a magnetic topological ultra thin film |
Type |
A1 Journal article |
Year |
2020 |
Publication |
New Journal Of Physics |
Abbreviated Journal |
New J Phys |
Volume |
22 |
Issue |
12 |
Pages |
123004 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The effect of the magnetic impurities on the charge transport in a magnetic topological ultra-thin film (MTF) is analytically investigated by applying the semi-classical Boltzmann framework through a modified relaxation-time approximation. Our results for the relaxation time of electrons as well as the charge conductivity of the system exhibit two distinct regimes of transport. We show that the generated charge current in a MTF is always dissipative and anisotropic when both conduction bands are involved in the charge transport. The magnetic impurities induce a chirality selection rule for the transitions of electrons which can be altered by changing the orientation of the magnetic impurities. On the other hand, when a single conduction band participates in the charge transport, the resistivity is isotropic and can be entirely suppressed due to the corresponding chirality selection rule. Our findings propose a method to determine an onset thickness at which a crossover from a three-dimensional magnetic topological insulator to a (two-dimensional) MTF occurs. |
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 |
000596436300001 |
Publication Date |
2020-11-11 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1367-2630 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.3 |
Times cited |
2 |
Open Access |
|
Notes |
; MZ acknowledges support from the U.S. Department of Energy (Office of Science) under Grant No. DE-FG02- 05ER46203. ; |
Approved |
Most recent IF: 3.3; 2020 IF: 3.786 |
Call Number |
UA @ admin @ c:irua:174387 |
Serial |
6701 |
Permanent link to this record |
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Author |
Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
Title |
Magnetic properties and critical behavior of magnetically intercalated WSe₂ : a theoretical study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
Volume |
8 |
Issue |
2 |
Pages |
025009 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Transition metal dichalcogenides, intercalated with transition metals, are studied for their potential applications as dilute magnetic semiconductors. We investigate the magnetic properties of WSe2 doped with third-row transition metals (Co, Cr, Fe, Mn, Ti and V). Using density functional theory in combination with Monte Carlo simulations, we obtain an estimate of the Curie or Neel temperature. We find that the magnetic ordering is highly dependent on the dopant type. While Ti and Cr-doped WSe2 have a ferromagnetic ground state, V, Mn, Fe and Co-doped WSe2 are antiferromagnetic in their ground state. For Fe doped WSe2, we find a high Curie-temperature of 327 K. In the case of V-doped WSe2, we find that there are two distinct magnetic phase transitions, originating from a frustrated in-plane antiferromagnetic exchange interaction and a ferromagnetic out-of-plane interaction. We calculate the formation energy and reveal that, in contrast to earlier reports, the formation energy is positive for the intercalated systems studied here. We also show that in the presence of W-vacancies, it becomes favorable for Ti, Fe, and Co to intercalate in WSe2. |
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 |
000601127600001 |
Publication Date |
2020-12-09 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
; The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This material is based upon work supported by the National Science Foundation under Grant No. 1802166. Any opinions, findings and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. This work was supported by IMEC's Industrial Affiliation Program. Peter D Reyntjens acknowledges support by the Eugene McDermott Fellowship program, under Grant Number 201806. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ admin @ c:irua:174951 |
Serial |
6692 |
Permanent link to this record |
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Author |
Lavor, I.R.; da Costa, D.R.; Chaves, A.; Sena, S.H.R.; Farias, G.A.; Van Duppen, B.; Peeters, F.M. |
Title |
Effect of zitterbewegung on the propagation of wave packets in ABC-stacked multilayer graphene : an analytical and computational approach |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
33 |
Issue |
9 |
Pages |
095503 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The time evolution of a low-energy two-dimensional Gaussian wave packet in ABC-stacked n-layer graphene (ABC-NLG) is investigated. Expectation values of the position (x, y) of center-of-mass and the total probability densities of the wave packet are calculated analytically using the Green's function method. These results are confirmed using an alternative numerical method based on the split-operator technique within the Dirac approach for ABC-NLG, which additionally allows to include external fields and potentials. The main features of the zitterbewegung (trembling motion) of wave packets in graphene are demonstrated and are found to depend not only on the wave packet width and initial pseudospin polarization, but also on the number of layers. Moreover, the analytical and numerical methods proposed here allow to investigate wave packet dynamics in graphene systems with an arbitrary number of layers and arbitrary potential landscapes. |
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 |
000599465000001 |
Publication Date |
2020-11-25 |
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 |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
5 |
Open Access |
OpenAccess |
Notes |
; Discussions with D J P de Sousa and J M Pereira Jr are gratefully acknowledged. This work was financially supported by the Brazilian Council for Research (CNPq), under the PQ and PRONEX/FUNCAP programs, and by CAPES. One of us (BVD) is supported by the FWO-Vl. DRC is supported by CNPq Grant Nos. 310019/2018-4 and 437067/2018-1. ; |
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ admin @ c:irua:174953 |
Serial |
6687 |
Permanent link to this record |
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Author |
Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.; Kim, D.; Mortazavi, B. |
Title |
Electro-optical and mechanical properties of Zinc antimonide (ZnSb) monolayer and bilayer : a first-principles study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
Volume |
540 |
Issue |
1 |
Pages |
148289 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Latest synthesis of ZnSb monolayer, encouraged us to conduct density functional theory (DFT) simulations in order to study the structural, magnetic, electronic/optical and mechanical features of the sp2-hybridized honeycomb ZnSb monolayer (ML-ZnSb) and bilayer (BL-ZnSb). Our structural optimizations reveal that ML-ZnSb is an anisotropic hexagonal structure while BL-ZnSb is composed of shifted ZnSb layers which are covalently binded. ML-ZnSb is found to be a ferromagnetic metal, in contrast BL-ZnSb has a non-magnetic indirect band gap semiconducting ground state. For the in-plane polarization, first absorption peak of ML-ZnSb and BL-ZnSb confirm the absorbance of the light within the infrared domain wand visible range, respectively. Moreover, our results reveal that the layer-layer chemical bonding in BL-ZnSb significantly enhances the mechanical response of ML-ZnSb whose in-plane stiness is the smallest among all 2D materials (2DM). Notably, the strong in-plane anisotropy of ML-ZnSb in its stiness reduces in BL-ZnSb. |
Address |
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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 |
000599883200005 |
Publication Date |
2020-11-09 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0169-4332 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.387 |
Times cited |
1 |
Open Access |
Not_Open_Access |
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. B.M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; |
Approved |
Most recent IF: 3.387 |
Call Number |
UA @ admin @ c:irua:174956 |
Serial |
6688 |
Permanent link to this record |
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Author |
Kahraman, Z.; Baskurt, M.; Yagmurcukardes, M.; Chaves, A.; Sahin, H. |
Title |
Stable Janus TaSe₂ single-layers via surface functionalization |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
Volume |
538 |
Issue |
|
Pages |
148064 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
First-principles calculations are performed in order to investigate the formation of Janus structures of single layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties. |
Address |
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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 |
000595860900001 |
Publication Date |
2020-10-16 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). HS acknowledges support from Turkiye Bilimler Akademisi -Turkish Academy of Sciences under the GEBIP program. This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 3.387 |
Call Number |
UA @ admin @ c:irua:174964 |
Serial |
6699 |
Permanent link to this record |
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Author |
Jiang, J.; Wang, Y.-L.; Milošević, M.V.; Xiao, Z.-L.; Peeters, F.M.; Chen, Q.-H. |
Title |
Reversible ratchet effects in a narrow superconducting ring |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
1 |
Pages |
014502 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We study the ratchet effect in a narrow pinning-free superconductive ring based on time-dependent Ginzburg-Landau (TDGL) equations. Voltage responses to external dc and ac currents at various magnetic fields are studied. Due to asymmetric barriers for flux penetration and flux exit in the ring-shaped superconductor, the critical current above which the flux-flow state is reached, as well as the critical current for the transition to the normal state, are different for the two directions of applied current. These effects cooperatively cause ratchet signal reversal at high magnetic fields, which has not been reported to date in a pinning-free system. The ratchet signal found here is larger than those induced by asymmetric pinning potentials. Our results also demonstrate the feasibility of using mesoscopic superconductors to employ a superconducting diode effect in versatile superconducting 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 |
|
Wos |
000604821500003 |
Publication Date |
2021-01-05 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
OpenAccess |
Notes |
; We are grateful to G. Berdiyorov for useful suggestions and comments. Q.-H.C. thanks Beiyi Zhu for helpful discussions during the early stage of this work. This work is supported in part by the National Key Research and Development Program of China, Grants No. 2017YFA0303002 (Q.-H.C. and J.J.), and No. 2018YFA0209002 (Y.-L.W.), and the National Natural Science Foundation of China Grants No. 11834005, No. 11674285, No. 61771235, and No. 61727805. Z.-L.X. acknowledges support by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering and the National Science Foundation under Grant No. DMR-1901843. F.M.P. and M.V.M. acknowledge support by the Research Foundation – Flanders (FWO). ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:174984 |
Serial |
6697 |
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 |
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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 |
|
Series Issue |
|
Edition |
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
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 |
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 |
|
Place of Publication |
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Editor |
|
Language |
|
Wos |
000602844600007 |
Publication Date |
2020-12-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
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 |
Wang, H.; Su, L.; Yagmurcukardes, M.; Chen, J.; Jiang, Y.; Li, Z.; Quan, A.; Peeters, F.M.; Wang, C.; Geim, A.K.; Hu, S. |
Title |
Blue energy conversion from holey-graphene-like membranes with a high density of subnanometer pores |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
Volume |
20 |
Issue |
12 |
Pages |
8634-8639 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Blue energy converts the chemical potential difference from salinity gradients into electricity via reverse electrodialysis and provides a renewable source of clean energy. To achieve high energy conversion efficiency and power density, nanoporous membrane materials with both high ionic conductivity and ion selectivity are required. Here, we report ion transport through a network of holey-graphene-like sheets made by bottom-up polymerization. The resulting ultrathin membranes provide controlled pores of <10 angstrom in diameter with an estimated density of about 10(12) cm(-2). The pores' interior contains NH2 groups that become electrically charged with varying pH and allow tunable ion selectivity. Using the holey-graphene-like membranes, we demonstrate power outputs reaching hundreds of watts per square meter. The work shows a viable route toward creating membranes with high-density angstrom-scale pores, which can be used for energy generation, ion separation, and related technologies. |
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 |
000599507100032 |
Publication Date |
2020-11-12 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1530-6984 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
10.8 |
Times cited |
43 |
Open Access |
|
Notes |
; The authors acknowledge supported from National Key Research and Development Program of China (2019YFA0705400, 2018YFA0209500), and National Natural Science Foundation of China (21972121, 21671162). M. Y. acknowledges the Flemish Science Foundation (FWO-Vl) postdoctoral fellowship. ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
Call Number |
UA @ admin @ c:irua:175048 |
Serial |
6685 |
Permanent link to this record |
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Author |
Shekarforoush, S.; Jalali, H.; Yagmurcukardes, M.; Milošević, M.V.; Neek-Amal, M. |
Title |
Optoelectronic properties of confined water in angstrom-scale slits |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
23 |
Pages |
235406 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The optoelectronic properties of confined water form one of the most active research areas in the past few years. Here we present the multiscale methodology to discern the out-of-plane electronic and dipolar dielectric constants (epsilon(el)(perpendicular to) and epsilon(diP)(perpendicular to)) of strongly confined water. We reveal that epsilon(perpendicular to el) and epsilon(diP)(perpendicular to) become comparable for water confined in angstrom-scale channels (with a height of less than 15 angstrom) within graphene (GE) and hexagonal boron nitride (hBN) bilayers. Channel height (h) associated with a minimum in both epsilon(e)(l)(perpendicular to) and epsilon(dip)(perpendicular to) is linked to the formation of the ordered structure of ice for h approximate to (7 -7.5) angstrom. The recently measured total dielectric constant epsilon(T)(perpendicular to) of nanoconfined water [L. Fumagalli et al., Science 360, 1339 (2018)] is corroborated by our results. Furthermore, we evaluate the contribution from the encapsulating membranes to the dielectric properties, as a function of the interlayer spacing, i.e., the height of the confining channel for water. Finally, we conduct analysis of the optical properties of both confined water and GE membranes, and show that the electron energy loss function of confined water strongly differs from that of bulk water. |
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 |
000595856100004 |
Publication Date |
2020-12-04 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
|
Notes |
; This work was supported by the Research Foundation – Flanders (FWO). M.Y. gratefully acknowledges his FWO postdoctoral mandate. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:175051 |
Serial |
6695 |
Permanent link to this record |
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Author |
Benito Llorens, J.; Embon, L.; Correa, A.; Gonzalez, J.D.; Herrera, E.; Guillamon, I.; Luccas, R.F.; Azpeitia, J.; Mompean, F.J.; Garcia-Hernandez, M.; Munuera, C.; Aragon Sanchez, J.; Fasano, Y.; Milošević, M.V.; Suderow, H.; Anahory, Y. |
Title |
Observation of a gel of quantum vortices in a superconductor at very low magnetic fields |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical review research |
Abbreviated Journal |
|
Volume |
2 |
Issue |
1 |
Pages |
013329 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
A gel consists of a network of particles or molecules formed for example using the sol-gel process, by which a solution transforms into a porous solid. Particles or molecules in a gel are mainly organized on a scaffold that makes up a porous system. Quantized vortices in type-II superconductors mostly form spatially homogeneous ordered or amorphous solids. Here we present high-resolution imaging of the vortex lattice displaying dense vortex clusters separated by sparse or entirely vortex-free regions in beta-Bi2Pd superconductor. We find that the intervortex distance diverges upon decreasing the magnetic field and that vortex lattice images follow a multifractal behavior. These properties, characteristic of gels, establish the presence of a novel vortex distribution, distinctly different from the well-studied disordered and glassy phases observed in high-temperature and conventional superconductors. The observed behavior is caused by a scaffold of one-dimensional structural defects with enhanced stress close to the defects. The vortex gel might often occur in type-II superconductors at low magnetic fields. Such vortex distributions should allow to considerably simplify control over vortex positions and manipulation of quantum vortex states. |
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 |
000602698100008 |
Publication Date |
2020-03-18 |
Series Editor |
|
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 |
|
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
14 |
Open Access |
|
Notes |
; We acknowledge support, discussions and critical reading of the manuscript from Eli Zeldov, who also devised and setup the SOT system. We also acknowledge critical reading and suggestions of Vladimir Kogan and Alexander Buzdin. Work performed in Spain was supported by the MINECO (FIS2017-84330-R, MAT2017-87134-C2-2-R, RYC-2014-16626 and RYC-2014-15093) and by the Region of Madrid through programs NANOFRONTMAG-CM (S2013/MIT-2850) and MAD2D-CM (S2013/ MIT-3007). The SEGAINVEX at UAM is also acknowledged as well as PEOPLE, Graphene Flagship, NMP programs of EU (Grant Agreements FP7-PEOPLE-2013-CIG 618321, 604391 and AMPHIBIAN H2020-NMBP-03-2016 NMP3-SL 2012-310516). Work in Israel was supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (Grant No. 802952). Y.F. acknowledges the support of grant PICT 2017-2182 from the ANPCyT. R.F.L. acknowledges the support of grant PICT 2017-2898 from the ANPCyT. E.H. acknowledges support of Departamento Administrativo de Ciencia, Tecnologia e Innovacion, COLCIENCIAS (Colombia) Programa de estancias Postdoctorales convocatoria 784-2017 and the Cluster de investigacin en ciencias y tecnologas convergentes de la Universidad Central (Colombia). I.G. was supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (Grant No. 679080). M.V.M. acknowledges support from Research FoundationFlanders (FWO). The international collaboration on this work was fostered by the EU-COST Action CA16218 Nanoscale Coherent Hybrid Devices for Superconducting Quantum Technologies (NANOCOHYBRI). J.D.G. and M.V.M. gratefully acknowledge support from the Research Fund (FONCIENCIAS) of Universidad del Magdalena. ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:175138 |
Serial |
6694 |
Permanent link to this record |
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|
Author |
Ceyhan, E.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
Title |
Electronic and magnetic properties of single-layer FeCl₂ with defects |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
1 |
Pages |
014106 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations. |
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 |
000606969400002 |
Publication Date |
2021-01-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
Not_Open_Access |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and by Flemish Supercomputer Center (VSC). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:176039 |
Serial |
6689 |
Permanent link to this record |
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Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
Title |
Critical behavior of the ferromagnets CrI₃, CrBr₃, and CrGeTe₃ and the antiferromagnet FeCl₂ : a detailed first-principles study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
1 |
Pages |
014432 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We calculate the Curie temperature of layered ferromagnets, chromium tri-iodide (CrI3), chromium tri-bromide (CrBr3), chromium germanium tri-telluride (CrGeTe3), and the Ned temperature of a layered antiferromagnet iron di-chloride (FeCl2), using first-principles density functional theory calculations and Monte Carlo simulations. We develop a computational method to model the magnetic interactions in layered magnetic materials and calculate their critical temperature. We provide a unified method to obtain the magnetic exchange parameters (J) for an effective Heisenberg Hamiltonian from first principles, taking into account both the magnetic ansiotropy as well as the out-of-plane interactions. We obtain the magnetic phase change behavior, in particular the critical temperature, from the susceptibility and the specific-heat, calculated using the three-dimensional Monte Carlo (METROPOLIS) algorithm. The calculated Curie temperatures for ferromagnetic materials (CrI3, CrBr3, and CrGeTe3), match well with experimental values. We show that the interlayer interaction in bulk CrI3 with R (3) over bar stacking is significantly stronger than the C2/m stacking, in line with experimental observations. We show that the strong interlayer interaction in R (3) over bar CrI3 results in a competition between the in-plane and the out-of-plane magnetic easy axes. Finally, we calculate the Ned temperature of FeCl2 to be 47 +/- 8 K and show that the magnetic phase transition in FeCl2 occurs in two steps with a high-temperature intralayer ferromagnetic phase transition and a low-temperature interlayer antiferromagnetic phase transition. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000609012000002 |
Publication Date |
2021-01-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
; The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency Grant No. HDTRA1-18-1-0018. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This work was supported by imec's Industrial Affiliation Program. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:176081 |
Serial |
6686 |
Permanent link to this record |
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|
|
Author |
Jalali, H.; Khoeini, F.; Peeters, F.M.; Neek-Amal, M. |
Title |
Hydration effects and negative dielectric constant of nano-confined water between cation intercalated MXenes |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
13 |
Issue |
2 |
Pages |
922-929 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Using electrochemical methods a profound enhancement of the capacitance of electric double layer capacitor electrodes was reported when water molecules are strongly confined into the two-dimensional slits of titanium carbide MXene nanosheets [A. Sugahara et al., Nat. Commun., 2019, 10, 850]. We study the effects of hydration on the dielectric properties of nanoconfined water and supercapacitance properties of the cation intercalated MXene. A model for the electric double layer capacitor is constructed where water molecules are strongly confined in two-dimensional slits of MXene. We report an abnormal dielectric constant and polarization of nano-confined water between MXene layers. We found that by decreasing the ionic radius of the intercalated cations and in a critical hydration shell radius the capacitance of the system increases significantly (similar or equal to 200 F g(-1)) which can be interpreted as a negative permittivity. This study builds a bridge between the fundamental understanding of the dielectric properties of nanoconfined water and the capability of using MXene films for supercapacitor technology, and in doing so provides a solid theoretical support for recent experiments. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000610368100035 |
Publication Date |
2020-12-08 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2040-3364 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
7 |
Open Access |
Not_Open_Access |
Notes |
; ; |
Approved |
Most recent IF: 7.367 |
Call Number |
UA @ admin @ c:irua:176141 |
Serial |
6690 |
Permanent link to this record |
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Author |
Bafekry, A.; Faraji, M.; Hoat, D.M.; Shahrokhi, M.; Fadlallah, M.M.; Shojaei, F.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. |
Title |
MoSi₂N₄ single-layer : a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
54 |
Issue |
15 |
Pages |
155303 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Very recently, the 2D form of MoSi2N4 has been successfully fabricated (Hong et al 2020 Science 369 670). Motivated by these recent experimental results, we investigate the structural, mechanical, thermal, electronic and optical properties of the MoSi2N4 monolayer. The mechanical study confirms the stability of the MoSi2N4 monolayer. The Young's modulus decreases by similar to 30%, while the Poisson's ratio increases by similar to 30% compared to the corresponding values of graphene. In addition, the MoSi2N4 monolayer's work function is very similar to that of phosphorene and MoS2 monolayers. The electronic structure shows that the MoSi2N4 monolayer is an indirect semiconductor with a band gaps of 1.79 (2.35) eV using the GGA (HSE06) functional. The thermoelectric performance of the MoSi2N4 monolayer has been revealed and a figure of merit slightly larger than unity at high temperatures is calculated. The optical analysis shows that the first absorption peak for in-plane polarization is located in the visible range of the spectrum, therefore, the MoSi2N4 monolayer is a promising candidate for advanced optoelectronic nanodevices. In summary, the fascinating MoSi2N4 monoloayer is a promising 2D material for many applications due to its unique physical properties. |
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 |
000613849300001 |
Publication Date |
2021-01-14 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2015M2B2A4033123). Computational resources were provided by the Flemish Supercomputer Center (VSC) and TUBITAK ULAKBIM, High Performance and Grid Computing Center (Tr-Grid e-Infrastructure). ; |
Approved |
Most recent IF: 2.588 |
Call Number |
UA @ admin @ c:irua:176167 |
Serial |
6693 |
Permanent link to this record |