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Author |
Seyedmohammadzadeh, M.; Sevik, C.; Guelseren, O. |
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Title |
Two-dimensional heterostructures formed by graphenelike ZnO and MgO monolayers for optoelectronic applications |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Physical review materials |
Abbreviated Journal |
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Volume |
6 |
Issue |
10 |
Pages |
104004-104013 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional heterostructures are an emerging class of materials for novel applications because of extensive engineering potential by tailoring intriguing properties of different layers as well as the ones arising from their interface. A systematic investigation of mechanical, electronic, and optical properties of possible heterostructures formed by bilayer structures graphenelike ZnO and MgO monolayers is presented. Different functionality of each layer makes these heterostructures very appealing for device applications. ZnO layer is convenient for electron transport in these structures, while MgO layer improves electron collection. At the outset, all of the four possible stacking configurations across the heterostructure are mechanically stable. In addition, stability analysis using phonon dispersion reveals that the AB stacking formed by placing the Mg atom on top of the O atom of the ZnO layer is also dynamically stable at zero temperature. Henceforth, we have investigated the optical properties of these stable heterostructures by applying many-body perturbation theory within the framework of GW approximation and solving the Bethe-Salpeter equation. It is demonstrated that strong excitonic effects reduce the optical band gap to the visible light spectrum range. These results show that this new two-dimensional form of ZnO/MgO heterostructures open an avenue for novel optoelectronic device applications. |
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Wos |
000877514900005 |
Publication Date  |
2022-10-24 |
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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 |
2475-9953 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.4 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.4 |
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Call Number |
UA @ admin @ c:irua:192167 |
Serial |
7346 |
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Author |
Nulens, L.; Dausy, H.; Wyszynski, M.J.; Raes, B.; Van Bael, M.J.; Milošević, M.V.; Van de Vondel, J. |
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Title |
Metastable states and hidden phase slips in nanobridge SQUIDs |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
106 |
Issue |
13 |
Pages |
134518-134519 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We fabricated an asymmetric nanoscale SQUID consisting of one nanobridge weak link and one Dayem bridge weak link. The current phase relation of these particular weak links is characterized by multivaluedness and linearity. While the latter is responsible for a particular magnetic field dependence of the critical current (so-called vorticity diamonds), the former enables the possibility of different vorticity states (phase winding numbers) existing at one magnetic field value. In experiments the observed critical current value is stochastic in nature, does not necessarily coincide with the current associated with the lowest energy state and critically depends on the measurement conditions. In this paper, we unravel the origin of the observed metastability as a result of the phase dynamics happening during the freezing process and while sweeping the current. Moreover, we employ special measurement protocols to prepare the desired vorticity state and identify the (hidden) phase slip dynamics ruling the detected state of these nanodevices. In order to gain insights into the dynamics of the condensate and, more specifically the hidden phase slips, we performed time-dependent Ginzburg-Landau simulations. |
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Wos |
000904657300007 |
Publication Date |
2022-10-31 |
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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 |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.7 |
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Call Number |
UA @ admin @ c:irua:193393 |
Serial |
7321 |
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Author |
Miranda, L.P.; da Costa, D.R.; Peeters, F.M.; Costa Filho, R.N. |
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Title |
Vacancy clustering effect on the electronic and transport properties of bilayer graphene nanoribbons |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Nanotechnology |
Abbreviated Journal |
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Volume |
34 |
Issue |
5 |
Pages |
055706-55710 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Experimental realizations of two-dimensional materials are hardly free of structural defects such as e.g. vacancies, which, in turn, modify drastically its pristine physical defect-free properties. In this work, we explore effects due to point defect clustering on the electronic and transport properties of bilayer graphene nanoribbons, for AA and AB stacking and zigzag and armchair boundaries, by means of the tight-binding approach and scattering matrix formalism. Evident vacancy concentration signatures exhibiting a maximum amplitude and an universality regardless of the system size, stacking and boundary types, in the density of states around the zero-energy level are observed. Our results are explained via the coalescence analysis of the strong sizeable vacancy clustering effect in the system and the breaking of the inversion symmetry at high vacancy densities, demonstrating a similar density of states for two equivalent degrees of concentration disorder, below and above the maximum value. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000886630000001 |
Publication Date |
2022-11-02 |
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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 |
0957-4484 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.5 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.5; 2023 IF: 3.44 |
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Call Number |
UA @ admin @ c:irua:192030 |
Serial |
7350 |
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Author |
McNaughton, B.; Pinto, N.; Perali, A.; Milošević, M.V. |
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Title |
Causes and consequences of ordering and dynamic phases of confined vortex rows in superconducting nanostripes |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Nanomaterials |
Abbreviated Journal |
Nanomaterials-Basel |
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Volume |
12 |
Issue |
22 |
Pages |
4043-18 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Understanding the behaviour of vortices under nanoscale confinement in superconducting circuits is important for the development of superconducting electronics and quantum technologies. Using numerical simulations based on the Ginzburg-Landau theory for non-homogeneous superconductivity in the presence of magnetic fields, we detail how lateral confinement organises vortices in a long superconducting nanostripe, presenting a phase diagram of vortex configurations as a function of the stripe width and magnetic field. We discuss why the average vortex density is reduced and reveal that confinement influences vortex dynamics in the dissipative regime under sourced electrical current, mapping out transitions between asynchronous and synchronous vortex rows crossing the nanostripe as the current is varied. Synchronous crossings are of particular interest, since they cause single-mode modulations in the voltage drop along the stripe in a high (typically GHz to THz) frequency range. |
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Place of Publication |
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Language |
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Wos |
000887683200001 |
Publication Date |
2022-11-18 |
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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 |
2079-4991 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.3 |
Times cited |
2 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 5.3 |
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Call Number |
UA @ admin @ c:irua:192731 |
Serial |
7286 |
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Author |
Gurel, T.; Altunay, Y.A.; Bulut, P.; Yildirim, S.; Sevik, C. |
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Title |
Comprehensive investigation of the extremely low lattice thermal conductivity and thermoelectric properties of BaIn₂Te₄ |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
106 |
Issue |
19 |
Pages |
195204-195210 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Recently, an extremely low lattice thermal conductivity value has been reported for the alkali-based telluride material BaIn2Te4. The value is comparable with low-thermal conductivity metal chalcogenides, and the glass limit is highly intriguing. Therefore, to shed light on this issue, we performed first-principles phonon thermal transport calculations. We predicted highly anisotropic lattice thermal conductivity along different directions via the solution of the linearized phonon Boltzmann transport equation. More importantly, we determined several different factors as the main sources of the predicted ultralow lattice thermal conductivity of this crystal, such as the strong interactions between low-frequency optical phonons and acoustic phonons, small phonon group velocities, and lattice anharmonicity indicated by large negative mode Gruneisen parameters. Along with thermal transport calculations, we also investigated the electronic transport properties by accurately calculating the scattering mechanisms, namely the acoustic deformation potential, ionized impurity, and polar optical scatterings. The inclusion of spin-orbit coupling (SOC) for electronic structure is found to strongly affect the p-type Seebeck coefficients. Finally, we calculated the thermoelectric properties accurately, and the optimal ZT value of p-type doping, which originated from high Seebeck coefficients, was predicted to exceed unity after 700 K and have a direction averaged value of 1.63 (1.76 in the y-direction) at 1000 K around 2 x 1020 cm-3 hole concentration. For n-type doping, a ZT around 3.2 x 1019 cm-3 concentration was predicted to be a direction-averaged value of 1.40 (1.76 in the z-direction) at 1000 K, mostly originating from its high electron mobility. With the experimental evidence of high thermal stability, we showed that the BaIn2Te4 compound has the potential to be a promising mid- to high-temperature thermoelectric material for both p-type and n-type systems with appropriate doping. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000918954800001 |
Publication Date |
2022-11-21 |
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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 |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.7 |
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Call Number |
UA @ admin @ c:irua:194384 |
Serial |
7290 |
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Author |
Yorulmaz, U.; Šabani, D.; Yagmurcukardes, M.; Sevik, C.; Milošević, M.V. |
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Title |
High-throughput analysis of tetragonal transition metal Xenes |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
24 |
Issue |
48 |
Pages |
29406-29412 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures. |
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Corporate Author |
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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 |
000892446100001 |
Publication Date |
2022-11-30 |
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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 |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.3 |
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Call Number |
UA @ admin @ c:irua:192762 |
Serial |
7310 |
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Author |
Cai, J.; Griffin, E.; Guarochico-Moreira, V.; Barry, D.; Xin, B.; Huang, S.; Geim, A.K.; Peeters, F.M.; Lozada-Hidalgo, M. |
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Title |
Photoaccelerated water dissociation across one-atom-thick electrodes |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
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Volume |
22 |
Issue |
23 |
Pages |
9566-9570 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Recent experiments demonstrated that interfacial water dissociation (H2O ⇆ H+ + OH-) could be accelerated exponentially by an electric field applied to graphene electrodes, a phenomenon related to the Wien effect. Here we report an order-of-magnitude acceleration of the interfacial water dissociation reaction under visible-light illumination. This process is accompanied by spatial separation of protons and hydroxide ions across one-atom-thick graphene and enhanced by strong interfacial electric fields. The found photoeffect is attributed to the combination of graphene's perfect selectivity with respect to protons, which prevents proton-hydroxide recombination, and to proton transport acceleration by the Wien effect, which occurs in synchrony with the water dissociation reaction. Our findings provide fundamental insights into ion dynamics near atomically thin proton-selective interfaces and suggest that strong interfacial fields can enhance and tune very fast ionic processes, which is of relevance for applications in photocatalysis and designing reconfigurable materials. |
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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 |
000892112200001 |
Publication Date |
2022-11-30 |
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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 |
1530-6984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 10.8 |
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Call Number |
UA @ admin @ c:irua:192759 |
Serial |
7330 |
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Author |
Javdani, Z.; Hassani, N.; Faraji, F.; Zhou, R.; Sun, C.; Radha, B.; Neyts, E.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Clogging and unclogging of hydrocarbon-contaminated nanochannels |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
J Phys Chem Lett |
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Volume |
13 |
Issue |
49 |
Pages |
11454-11463 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments. |
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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 |
000893147700001 |
Publication Date |
2022-12-05 |
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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 |
1948-7185 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
5.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 5.7 |
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Call Number |
UA @ admin @ c:irua:192815 |
Serial |
7263 |
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Author |
Duden, E.I.; Savaci, U.; Turan, S.; Sevik, C.; Demiroglu, I. |
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Title |
Intercalation of argon in honeycomb structures towards promising strategy for rechargeable Li-ion batteries |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
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Volume |
35 |
Issue |
8 |
Pages |
085301-85311 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
High-performance rechargeable batteries are becoming very important for high-end technologies with their ever increasing application areas. Hence, improving the performance of such batteries has become the main bottleneck to transferring high-end technologies to end users. In this study, we propose an argon intercalation strategy to enhance battery performance via engineering the interlayer spacing of honeycomb structures such as graphite, a common electrode material in lithium-ion batteries (LIBs). Herein, we systematically investigated the LIB performance of graphite and hexagonal boron nitride (h-BN) when argon atoms were sent into between their layers by using first-principles density-functional-theory calculations. Our results showed enhanced lithium binding for graphite and h-BN structures when argon atoms were intercalated. The increased interlayer space doubles the gravimetric lithium capacity for graphite, while the volumetric capacity also increased by around 20% even though the volume was also increased. The ab initio molecular dynamics simulations indicate the thermal stability of such graphite structures against any structural transformation and Li release. The nudged-elastic-band calculations showed that the migration energy barriers were drastically lowered, which promises fast charging capability for batteries containing graphite electrodes. Although a similar level of battery promise was not achieved for h-BN material, its enhanced battery capabilities by argon intercalation also support that the argon intercalation strategy can be a viable route to enhance such honeycomb battery electrodes. |
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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 |
000899825400001 |
Publication Date |
2022-12-05 |
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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 |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.7; 2023 IF: 2.649 |
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Call Number |
UA @ admin @ c:irua:193399 |
Serial |
7313 |
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Author |
Han, S.; Tang, C.S.; Li, L.; Liu, Y.; Liu, H.; Gou, J.; Wu, J.; Zhou, D.; Yang, P.; Diao, C.; Ji, J.; Bao, J.; Zhang, L.; Zhao, M.; Milošević, M.V.; Guo, Y.; Tian, L.; Breese, M.B.H.; Cao, G.; Cai, C.; Wee, A.T.S.; Yin, X. |
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Title |
Orbital-hybridization-driven charge density wave transition in CsV₃Sb₅ kagome superconductor |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Advanced materials |
Abbreviated Journal |
Adv Mater |
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Volume |
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Issue |
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Pages |
1-9 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Owing to its inherent non-trivial geometry, the unique structural motif of the recently discovered kagome topological superconductor AV(3)Sb(5) (A = K, Rb, Cs) is an ideal host of diverse topologically non-trivial phenomena, including giant anomalous Hall conductivity, topological charge order, charge density wave (CDW), and unconventional superconductivity. Despite possessing a normal-state CDW order in the form of topological chiral charge order and diverse superconducting gaps structures, it remains unclear how fundamental atomic-level properties and many-body effects including Fermi surface nesting, electron-phonon coupling, and orbital hybridization contribute to these symmetry-breaking phenomena. Here, the direct participation of the V3d-Sb5p orbital hybridization in mediating the CDW phase transition in CsV3Sb5 is reported. The combination of temperature-dependent X-ray absorption and first-principles studies clearly indicates the inverse Star-of-David structure as the preferred reconstruction in the low-temperature CDW phase. The results highlight the critical role that Sb orbitals play and establish orbital hybridization as the direct mediator of the CDW states and structural transition dynamics in kagome unconventional superconductors. This is a significant step toward the fundamental understanding and control of the emerging correlated phases from the kagome lattice through the orbital interactions and provides promising approaches to novel regimes in unconventional orders and topology. |
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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 |
000903664200001 |
Publication Date |
2022-12-05 |
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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 |
0935-9648 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
29.4 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 29.4 |
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Call Number |
UA @ admin @ c:irua:193500 |
Serial |
7328 |
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Author |
Andelkovic, M.; Rakhimov, K.Y.; Chaves, A.; Berdiyorov, G.R.; Milošević, M.V. |
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Title |
Wave-packet propagation in a graphene geometric diode |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
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| |
Volume |
147 |
Issue |
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Pages |
115607-4 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Dynamics of electron wave-packets is studied using the continuum Dirac model in a graphene geometric diode where the propagation of the wave packet is favored in certain direction due to the presence of geometric constraints. Clear rectification is obtained in the THz frequency range with the maximum rectification level of 3.25, which is in good agreement with recent experiments on graphene ballistic diodes. The rectification levels are considerably higher for systems with narrower channels. In this case, the wave packet transmission probabilities and rectification rate also strongly depend on the energy of the incident wave packet, as a result of the quantum nature of energy levels along such channels. These findings can be useful for fundamental understanding of the charge carrier dynamics in graphene geometry diodes. |
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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 |
000903737000003 |
Publication Date |
2022-12-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
1386-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
OpenAccess |
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| |
Notes |
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Approved |
Most recent IF: 3.3; 2023 IF: 2.221 |
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| |
Call Number |
UA @ admin @ c:irua:193497 |
Serial |
7351 |
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| Permanent link to this record |
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Author |
Tiwari, S.; Van de Put, M.L.; Temst, K.; Vandenberghe, W.G.; Sorée, B. |
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Title |
Atomistic modeling of spin and electron dynamics in two-dimensional magnets switched by two-dimensional topological insulators |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Physical review applied |
Abbreviated Journal |
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| |
Volume |
19 |
Issue |
1 |
Pages |
014040-14049 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
To design fast memory devices, we need material combinations that can facilitate fast read and write operations. We present a heterostructure comprising a two-dimensional (2D) magnet and a 2D topological insulator (TI) as a viable option for designing fast memory devices. We theoretically model the spin-charge dynamics between 2D magnets and 2D TIs. Using the adiabatic approximation, we combine the nonequi-librium Green's function method for spin-dependent electron transport and a time-quantified Monte Carlo method for simulating magnetization dynamics. We show that it is possible to switch a magnetic domain of a ferromagnet using the spin torque from spin-polarized edge states of a 2D TI. We show further that the switching of 2D magnets by TIs is strongly dependent on the interface exchange (Jint), and an opti-mal interface exchange, is required for efficient switching. Finally, we compare experimentally grown Cr compounds and show that Cr compounds with higher anisotropy (such as CrI3) result in a lower switching speed but a more stable magnetic order. |
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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 |
000920227500002 |
Publication Date |
2023-01-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.6 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
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Approved |
Most recent IF: 4.6; 2023 IF: 4.808 |
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Call Number |
UA @ admin @ c:irua:194312 |
Serial |
7283 |
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| Permanent link to this record |
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Author |
Conti, S.; Perali, A.; Hamilton, A.R.; Milošević, M.V.; Peeters, F.M.; Neilson, D. |
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Title |
Chester supersolid of spatially indirect excitons in double-layer semiconductor heterostructures |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Physical review letters |
Abbreviated Journal |
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| |
Volume |
130 |
Issue |
5 |
Pages |
057001-57006 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A supersolid, a counterintuitive quantum state in which a rigid lattice of particles flows without resistance, has to date not been unambiguously realized. Here we reveal a supersolid ground state of excitons in a double-layer semiconductor heterostructure over a wide range of layer separations outside the focus of recent experiments. This supersolid conforms to the original Chester supersolid with one exciton per supersolid site, as distinct from the alternative version reported in cold-atom systems of a periodic density modulation or clustering of the superfluid. We provide the phase diagram augmented by the supersolid. This new phase appears at layer separations much smaller than the predicted exciton normal solid, and it persists up to a solid-solid transition where the quantum phase coherence collapses. The ranges of layer separations and exciton densities in our phase diagram are well within reach of the current experimental capabilities. |
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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 |
000968650900001 |
Publication Date |
2023-02-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0031-9007; 1079-7114 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
8.6 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 8.6; 2023 IF: 8.462 |
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| |
Call Number |
UA @ admin @ c:irua:196742 |
Serial |
8817 |
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| Permanent link to this record |
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Author |
Ahmadkhani, S.; Alihosseini, M.; Ghasemi, S.; Ahmadabadi, I.; Hassani, N.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Multiband flattening and linear Dirac band structure in graphene with impurities |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Physical review B |
Abbreviated Journal |
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| |
Volume |
107 |
Issue |
7 |
Pages |
075401-75408 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Flat bands in the energy spectrum have attracted a lot of attention in recent years because of their unique properties and promising applications. Special arrangement of impurities on monolayer graphene are proposed to generate multiflat bands in the electronic band structure. In addition to the single midgap states in the spectrum of graphene with low hydrogen density, we found closely spaced bands around the Fermi level with increasing impurity density, which are similar to discrete lines in the spectrum of quantum dots, as well as the unusual Landau-level energy spectrum of graphene in the presence of a strong magnetic field. The presence of flat bands crucially depends on whether or not there are odd or even electrons of H(F) atoms bound to graphene. Interestingly, we found that a fully hydrogenated (fluoridated) of a hexagon of graphene sheet with six hydrogen (fluorine) atoms sitting on top and bottom in consecutive order exhibits Dirac cones in the electronic band structure with a 20% smaller Fermi velocity as compared to the pristine graphene. Functionalizing graphene introduces various C-C bond lengths resulting in nonuniform strains. Such a nonuniform strain may induce a giant pseudomagnetic field in the system, resulting in quantum Hall effect. |
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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 |
000994364500006 |
Publication Date |
2023-02-02 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
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Approved |
Most recent IF: 3.7; 2023 IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:197431 |
Serial |
8822 |
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| Permanent link to this record |
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Author |
McLachlan, G.; Majdak, P.; Reijniers, J.; Mihocic, M.; Peremans, H. |
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Title |
Dynamic spectral cues do not affect human sound localization during small head movements |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Frontiers in neuroscience |
Abbreviated Journal |
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| |
Volume |
17 |
Issue |
|
Pages |
1027827-10 |
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Keywords |
A1 Journal article; Psychology; Condensed Matter Theory (CMT); Engineering Management (ENM) |
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Abstract |
Natural listening involves a constant deployment of small head movement. Spatial listening is facilitated by head movements, especially when resolving front-back confusions, an otherwise common issue during sound localization under head-still conditions. The present study investigated which acoustic cues are utilized by human listeners to localize sounds using small head movements (below ±10° around the center). Seven normal-hearing subjects participated in a sound localization experiment in a virtual reality environment. Four acoustic cue stimulus conditions were presented (full spectrum, flattened spectrum, frozen spectrum, free-field) under three movement conditions (no movement, head rotations over the yaw axis and over the pitch axis). Localization performance was assessed using three metrics: lateral and polar precision error and front-back confusion rate. Analysis through mixed-effects models showed that even small yaw rotations provide a remarkable decrease in front-back confusion rate, whereas pitch rotations did not show much of an effect. Furthermore, MSS cues improved localization performance even in the presence of dITD cues. However, performance was similar between stimuli with and without dMSS cues. This indicates that human listeners utilize the MSS cues before the head moves, but do not rely on dMSS cues to localize sounds when utilizing small head movements. |
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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 |
000938567400001 |
Publication Date |
2023-02-03 |
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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 |
1662-4548; 1662-453x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
|
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| |
Notes |
|
Approved |
no |
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Call Number |
UA @ admin @ c:irua:194507 |
Serial |
9025 |
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| Permanent link to this record |
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Author |
Smeyers, R.; Milošević, M.V.; Covaci, L. |
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Title |
Strong gate-tunability of flat bands in bilayer graphene due to moiré encapsulation between hBN monolayers |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
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| |
Volume |
15 |
Issue |
9 |
Pages |
4561-4569 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moire pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moire stacking may offer even richer benefits. Using advanced tight-binding simulations on atomistically-relaxed heterostructures, here we show that the gap at the secondary Dirac point can be opened in selected moire-stacking configurations, and is independent of any additional vertical gating of the heterostructure. On the other hand, gating can broadly tune the gap at the principal Dirac point, and may thereby strongly compress the first moire mini-band in width against the moire-induced gap at the secondary Dirac point. We reveal that in hBN-encapsulated bilayer graphene this novel mechanism can lead to isolated bands flatter than 10 meV under moderate gating, hence presenting a convenient pathway towards electronically-controlled strongly-correlated states on demand. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000933052600001 |
Publication Date |
2023-02-07 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
|
Edition |
|
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| |
ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
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| |
Call Number |
UA @ admin @ c:irua:195249 |
Serial |
7340 |
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| Permanent link to this record |
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Author |
Yedukondalu, N.; Pandey, T.; Roshan, S.C.R. |
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Title |
Effect of hydrostatic pressure on lone pair activity and phonon transport in Bi₂O₂S |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
ACS applied energy materials |
Abbreviated Journal |
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Volume |
6 |
Issue |
4 |
Pages |
2401-2411 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Dibismuth dioxychalcogenides, Bi2O2Ch (Ch = S, Se, Te), are a promising class of materials for next-generation electronics and thermoelectrics due to their ultrahigh carrier mobility and excellent air stability. An interesting member of this family is Bi2O2S, which has a stereochemically active 6s2 lone pair of Bi3+ cations, heterogeneous bonding, and a high mass contrast between its constituent elements. In the present study, we have used first-principles calculations in combination with Boltzmann transport theory to systematically investigate the effect of hydrostatic pressure on lattice dynamics and phonon transport properties of Bi2O2S. We found that the ambient Pnmn phase has a low average lattice thermal conductivity (kappa l) of 1.71 W/(m K) at 300 K. We also predicted that Bi2O2S undergoes a structural phase transition from a low-symmetry (Pnmn) to a high-symmetry (I4/mmm) structure at around 4 GPa due to centering of Bi3+ cations with pressure. Upon compression, the lone pair activity of Bi3+ cations is suppressed, which increases kappa l by almost 3 times to 4.92 W/ (m K) at 5 GPa for the I4/mmm phase. The computed phonon lifetimes and Gru''neisen parameters show that anharmonicity decreases with increasing pressure due to further suppression of the lone pair activity and strengthening of intra-and intermolecular interactions, leading to an average room-temperature kappa l of 12.82 W/(m K) at 20 GPa. Overall, this study provides a comprehensive understanding of the effect of hydrostatic pressure on the stereochemical activity of the lone pair of Bi3+ cations and its implications on the phonon transport properties of Bi2O2S. |
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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 |
000929103700001 |
Publication Date |
2023-02-08 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2574-0962 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.4 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 6.4; 2023 IF: NA |
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Call Number |
UA @ admin @ c:irua:195245 |
Serial |
7300 |
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| Permanent link to this record |
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Author |
Harrabi, K.; Gasmi, K.; Mekki, A.; Bahlouli, H.; Kunwar, S.; Milošević, M.V. |
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Title |
Detection and measurement of picoseconds-pulsed laser energy using a NbTiN superconducting filament |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
IEEE transactions on applied superconductivity |
Abbreviated Journal |
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| |
Volume |
33 |
Issue |
5 |
Pages |
2400205-5 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
investigate non-equilibrium states created by a laser beam incident on a superconducting NbTiN filament subject to an electrical pulse at 4 K. In absence of the laser excitation, when the amplitude of the current pulse applied to the filament exceeds the critical current value, we monitored the delay time td that marks the collapse of the superconducting phase which is then followed by a voltage rise. We linked the delay time to the applied current using the time-dependent Ginzburg-Landau (TDGL) theory, which enabled us to deduce the cooling (or heat-removal) time from the fit to the experimental data. Subsequently, we exposed the filament biased with a current pulse close to its critical value to a focused laser beam, inducing a normal state in the impact region of the laser beam. We showed that the energy of the incident beam and the incurred delay time are related to each other by a simple expression, that enables direct measurement of incident beam energy by temporal monitoring of the transport response. This method can be extended for usage in single-photon detection regime, and be used for accurate calibration of an arbitrary light source. |
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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 |
000946265900016 |
Publication Date |
2023-02-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1051-8223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.8 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 1.8; 2023 IF: NA |
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Call Number |
UA @ admin @ c:irua:195110 |
Serial |
7295 |
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| Permanent link to this record |
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Author |
Soenen, M.; Bacaksiz, C.; Menezes, R.M.; Milošević, M.V. |
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Title |
Stacking-dependent topological magnons in bilayer CrI₃ |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Physical review materials |
Abbreviated Journal |
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| |
Volume |
7 |
Issue |
2 |
Pages |
024421-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by the potential of atomically thin magnets towards achieving tunable high-frequency magnonics, we detail the spin-wave dispersion of bilayer CrI3. We demonstrate that the magnonic behavior of the bilayer strongly depends on its stacking configuration and the interlayer magnetic ordering, where a topological band gap opens in the dispersion caused by the Dzyaloshinskii-Moriya and Kitaev interactions, classifying bilayer CrI3 as a topological magnon insulator. We further reveal that both the size and the topology of the band gap in a CrI3 bilayer with an antiferromagnetic interlayer ordering are tunable by an external magnetic field. |
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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 |
000943169600001 |
Publication Date |
2023-02-28 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.4 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 3.4; 2023 IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:195179 |
Serial |
7338 |
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| Permanent link to this record |
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Author |
Zhang, G.; Huang, S.; Chaves, A.; Yan, H. |
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Title |
Black phosphorus as tunable Van der Waals quantum wells with high optical quality |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
ACS nano |
Abbreviated Journal |
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| |
Volume |
17 |
Issue |
6 |
Pages |
6073-6080 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Van der Waals quantum wells, naturally formed in two-dimensional layered materials with nanoscale thickness, possess many inherent advantages over conventional molecular beam epitaxy grown counterparts, and could bring up intriguing physics and applications. However, optical transitions originated from the series of quantized states in these emerging quantum wells are still elusive. Here, we show that multilayer black phosphorus appears to be an excellent candidate for van der Waals quantum wells with well-defined subbands and high optical quality. Using infrared absorption spectroscopy, we probe subband structures of multilayer black phosphorus with tens of atomic layers, revealing clear signatures for optical transitions with subband index as high as 10, far from what was attainable previously. Surprisingly, in addition to allowed transitions, an unexpected series of “forbidden” transitions is also evidently observed, which enables us to determine energy spacings separately for conduction and valence subbands. Furthermore, the linear tunability of subband spacings by temperature and strain is demonstrated. Our results are expected to facilitate potential applications for infrared optoelectronics based on tunable van der Waals quantum wells. |
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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 |
000953463300001 |
Publication Date |
2023-03-13 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
17.1 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 17.1; 2023 IF: 13.942 |
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| |
Call Number |
UA @ admin @ c:irua:196100 |
Serial |
7565 |
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| Permanent link to this record |
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Author |
Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. |
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Title |
Cation-controlled permeation of charged polymers through nanocapillaries |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Physical review E |
Abbreviated Journal |
Phys Rev E |
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| |
Volume |
107 |
Issue |
3 |
Pages |
034501-34510 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations. |
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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 |
000955986000006 |
Publication Date |
2023-03-17 |
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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 |
2470-0053 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.4 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 2.4; 2023 IF: 2.366 |
|
| |
Call Number |
UA @ admin @ c:irua:196089 |
Serial |
7586 |
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| Permanent link to this record |
| |
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| |
|
Author |
Cadorim, L.R.; de Toledo, L.V.; Ortiz, W.A.; Berger, J.; Sardella, E. |
|
| |
Title |
Closed vortex state in three-dimensional mesoscopic superconducting films under an applied transport current |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
107 |
Issue |
9 |
Pages |
094515-94518 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
By using the full 3D generalized time-dependent Ginzbug-Landau equation, we study a long superconducting film of finite width and thickness under an applied transport current. We show that, for sufficiently large thickness, the vortices and the antivortices become curved before they annihilate each other. As they approach the center of the sample, their ends combine, producing a single closed vortex. We also determine the critical values of the thickness for which the closed vortex sets in for different values of the Ginzburg-Ladau parameter. Finally, we propose a model of how to detect a closed vortex experimentally. |
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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 |
000957055800002 |
Publication Date |
2023-03-20 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.7; 2023 IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:196079 |
Serial |
7673 |
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| Permanent link to this record |
| |
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| |
|
Author |
Torun, E.; Paleari, F.; Milošević, M.V.; Wirtz, L.; Sevik, C. |
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| |
Title |
Intrinsic control of interlayer exciton generation in Van der Waals materials via Janus layers |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Nano letters |
Abbreviated Journal |
|
|
| |
Volume |
23 |
Issue |
8 |
Pages |
3159-3166 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We demonstrate the possibility of engineering the optical properties of transition metal dichalcogenide heterobilayers when one of the constitutive layers has a Janus structure. We investigate different MoS2@Janus layer combinations using first-principles methods including excitons and exciton-phonon coupling. The direction of the intrinsic electric field from the Janus layer modifies the electronic band alignments and, consequently, the energy separation between dark interlayer exciton states and bright in-plane excitons. We find that in-plane lattice vibrations strongly couple the two states, so that exciton-phonon scattering may be a viable generation mechanism for interlayer excitons upon light absorption. In particular, in the case of MoS2@WSSe, the energy separation of the low-lying interlayer exciton from the in-plane exciton is resonant with the transverse optical phonon modes (40 meV). We thus identify this heterobilayer as a prime candidate for efficient generation of charge-separated electron-hole pairs. |
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| |
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 |
000969732100001 |
Publication Date |
2023-04-10 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
10.8 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 10.8; 2023 IF: 12.712 |
|
| |
Call Number |
UA @ admin @ c:irua:196034 |
Serial |
8118 |
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| Permanent link to this record |
| |
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| |
|
Author |
Sevik, C.; Bekaert, J.; Milošević, M.V. |
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| |
Title |
Superconductivity in functionalized niobium-carbide MXenes |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
|
| |
Volume |
15 |
Issue |
19 |
Pages |
8792-8799 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We detail the effects of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb2C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For bulk layered Nb2CCl2, the calculated superconducting transition temperature (T-c) is in very good agreement with the recently measured value of 6 K. We show that T-c is enhanced to 10 K for monolayer Nb2CCl2, due to an increase in the density of states at the Fermi level, and the corresponding electron-phonon coupling. We further demonstrate feasible gate- and strain-induced enhancements of T-c for both bulk-layered and monolayer Nb2CCl2 crystals, resulting in T-c values of around 38 K. In the S-functionalized Nb2CCl2 crystals, our calculations reveal the importance of phonon softening in understanding their superconducting properties. Finally, we predict that Nb3C2S2 in bulk-layered and monolayer forms is also superconducting, with a T-c of around 28 K. Considering that Nb2C is not superconducting in pristine form, our findings promote functionalization as a pathway towards robust superconductivity in MXenes. |
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| |
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 |
000976973900001 |
Publication Date |
2023-04-11 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
|
| |
Call Number |
UA @ admin @ c:irua:196711 |
Serial |
8938 |
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| Permanent link to this record |
| |
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| |
|
Author |
Wang, S.; Tian, H.; Sun, M. |
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| |
Title |
Valley-polarized and enhanced transmission in graphene with a smooth strain profile |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
|
|
| |
Volume |
35 |
Issue |
30 |
Pages |
304002-304013 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We explore the influence of strain on the valley-polarized transmission of graphene by employing the wave-function matching and the non-equilibrium Green's function technique. When the transmission is along the armchair direction, we show that the valley polarization and transmission can be improved by increasing the width of the strained region and increasing (decreasing) the extensional strain in the armchair (zigzag) direction. It is noted that the shear strain does not affect transmission and valley polarization. Furthermore, when we consider the smooth strain barrier, the valley-polarized transmission can be enhanced by increasing the smoothness of the strain barrier. We hope that our finding can shed new light on constructing graphene-based valleytronic and quantum computing devices by solely employing strain. |
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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 |
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| |
Language |
|
Wos |
000977124700001 |
Publication Date |
2023-04-11 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.7 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 2.7; 2023 IF: 2.649 |
|
| |
Call Number |
UA @ admin @ c:irua:196718 |
Serial |
8953 |
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| Permanent link to this record |
| |
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| |
|
Author |
Linard, F.J.A.; Moura, V.N.; Covaci, L.; Milošević, M.V.; Chaves, A. |
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| |
Title |
Wave-packet scattering at a normal-superconductor interface in two-dimensional materials : a generalized theoretical approach |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Physical review B |
Abbreviated Journal |
|
|
| |
Volume |
107 |
Issue |
16 |
Pages |
165306-165309 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
A wave-packet time evolution method, based on the split-operator technique, is developed to investigate the scattering of quasiparticles at a normal-superconductor interface of arbitrary profile and shape. As a practical application, we consider a system where low-energy electrons can be described as Dirac particles, which is the case for most two-dimensional materials, such as graphene and transition-metal dichalcogenides. However, the method is easily adapted for other cases such as electrons in few-layer black phosphorus or any Schrodinger quasiparticles within the effective mass approximation in semiconductors. We employ the method to revisit Andreev reflection in mono-, bi-, and trilayer graphene, where specular-and retro-reflection cases are observed for electrons scattered by a steplike superconducting region. The effect of opening a zero-gap channel across the superconducting region on the electron and hole scattering is also addressed, as an example of the versatility of the technique proposed here. |
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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 |
000974675700006 |
Publication Date |
2023-04-14 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 3.7; 2023 IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:196709 |
Serial |
8954 |
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| Permanent link to this record |
| |
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| |
|
Author |
Khalilov, U.; Yusupov, M.; Eshonqulov, Gb.; Neyts, Ec.; Berdiyorov, Gr. |
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| |
Title |
Atomic level mechanisms of graphene healing by methane-based plasma radicals |
Type |
A1 Journal Article |
| |
Year |
2023 |
Publication |
FlatChem |
Abbreviated Journal |
FlatChem |
|
| |
Volume |
39 |
Issue |
|
Pages |
100506 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
000990342500001 |
Publication Date |
2023-04-19 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2452-2627 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
6.2 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
U.K., M.Y. and G.B.E. acknowledge the support of the Agency for Innovative Development of the Republic of Uzbekistan (Grant numbers F-FA-2021-512 and FZ-2020092435). The computational resources and services used in this work were partially provided by the HPC core facility CalcUA of the Universiteit Antwerpen and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. |
Approved |
Most recent IF: 6.2; 2023 IF: NA |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:197442 |
Serial |
8813 |
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| Permanent link to this record |
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| |
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Author |
Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. |
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Title |
Gaussian approximation potentials for accurate thermal properties of two-dimensional materials |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
|
| |
Volume |
15 |
Issue |
19 |
Pages |
8772-8780 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. In this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations. |
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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 |
000976615200001 |
Publication Date |
2023-04-19 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
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| |
Call Number |
UA @ admin @ c:irua:196722 |
Serial |
8873 |
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| Permanent link to this record |
| |
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| |
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Author |
Foltyn, M.; Norowski, K.; Wyszynski, M.J.; De Arruda, A.S.; Milošević, M.V.; Zgirski, M. |
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Title |
Probing confined vortices with a superconducting nanobridge |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Physical review applied |
Abbreviated Journal |
|
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| |
Volume |
19 |
Issue |
4 |
Pages |
044073-12 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We realize a superconducting nanodevice in which vortex traps in the form of an aluminum square are integrated with a Dayem nanobridge. We perform field cooling of the traps arriving to different vortex configurations, dependent on the applied magnetic field, to demonstrate that the switching current of the bridge is highly sensitive to the presence and location of vortices in the trap. Our measurements exhibit unprecedented precision and ability to detect the first and successive vortex entries into all fabricated traps, from few hundred nm to 2 mu m in size. The experimental results are corroborated by Ginzburg-Landau simulations, which reveal the subtle yet crucial changes in the density of the superconducting condensate in the vicinity of the bridge with every additional vortex entry and relocation inside the trap. An ease of integration and simplicity make our design a convenient platform for studying dynamics of vortices in strongly confining geometries, involving a promise to manipulate vortex states electronically with simultaneous in situ control and monitoring. |
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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 |
000980861100007 |
Publication Date |
2023-04-24 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
4.6 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 4.6; 2023 IF: 4.808 |
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| |
Call Number |
UA @ admin @ c:irua:197356 |
Serial |
8918 |
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| Permanent link to this record |
| |
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| |
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Author |
Sargin, G.O.; Sarikurt, S.; Sevincli, H.; Sevik, C. |
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| |
Title |
The peculiar potential of transition metal dichalcogenides for thermoelectric applications : a perspective on future computational research |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Journal of applied physics |
Abbreviated Journal |
|
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| |
Volume |
133 |
Issue |
15 |
Pages |
150902-150937 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The peculiar potential transition metal dichalcogenides in regard to sensor and device applications have been exhibited by both experimental and theoretical studies. The use of these materials, thermodynamically stable even at elevated temperatures, particularly in nano- and optoelectronic technology, is about to come true. On the other hand, the distinct electronic and thermal transport properties possessing unique coherency, which may result in higher thermoelectric efficiency, have also been reported. However, exploiting this potential in terms of power generation and cooling applications requires a deeper understanding of these materials in this regard. This perspective study, concentrated with this intention, summarizes thermoelectric research based on transition metal dichalcogenides from a broad perspective and also provides a general evaluation of future theoretical investigations inevitable to shed more light on the physics of electronic and thermal transport in these materials and to lead future experimental research. |
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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 |
001079329000001 |
Publication Date |
2023-04-27 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:200351 |
Serial |
9105 |
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| Permanent link to this record |
