Records |
Author |
Pandey, T.; Du, M.-H.; Parker, D.S.; Lindsay, L. |
Title |
Origin of ultralow phonon transport and strong anharmonicity in lead-free halide perovskites |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Materials Today Physics |
Abbreviated Journal |
|
Volume |
28 |
Issue |
|
Pages |
100881-10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
All-inorganic lead-free halide double perovskites offer a promising avenue toward non-toxic, stable optoelec-tronic materials, properties that are missing in their prominent lead-containing counterparts. Their large ther-mopowers and high carrier mobilities also make them promising for thermoelectric applications. Here, we present a first-principles study of the lattice vibrations and thermal transport behaviors of Cs2SnI6 and gamma-CsSnI3, two prototypical compounds in this materials class. We show that conventional static zero temperature density functional theory (DFT) calculations severely underestimate the lattice thermal conductivities (kappa l) of these compounds, indicating the importance of dynamical effects. By calculating anharmonic renormalized phonon dispersions, we show that some optic phonons significantly harden with increasing temperature (T), which reduces the scattering of heat carrying phonons and enhances calculated kappa l values when compared with standard zero temperature DFT. Furthermore, we demonstrate that coherence contributions to kappa l, arising from wave like phonon tunneling, are important in both compounds. Overall, calculated kappa l with temperature-dependent inter-atomic force constants, built from particle and coherence contributions, are in good agreement with available measured data, for both magnitude and temperature dependence. Large anharmonicity combined with low phonon group velocities yield ultralow kappa l values, with room temperature values of 0.26 W/m-K and 0.72 W/m-K predicted for Cs2SnI6 and gamma-CsSnI3, respectively. We further show that the lattice dynamics of these compounds are highly anharmonic, largely mediated by rotation of the SnI6 octahedra and localized modes originating from Cs rattling motion. These thermal characteristics combined with their previously computed excellent electronic properties make these perovskites promising candidates for optoelectronic and room temperature thermoelectric applications. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000876484300002 |
Publication Date |
2022-10-10 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2542-5293 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
11.5 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 11.5 |
Call Number |
UA @ admin @ c:irua:192139 |
Serial |
7329 |
Permanent link to this record |
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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. |
Title |
Photoaccelerated water dissociation across one-atom-thick electrodes |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
Volume |
22 |
Issue |
23 |
Pages |
9566-9570 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
10.8 |
Times cited |
3 |
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 10.8 |
Call Number |
UA @ admin @ c:irua:192759 |
Serial |
7330 |
Permanent link to this record |
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Author |
Soenen, M.; Bacaksiz, C.; Menezes, R.M.; Milošević, M.V. |
Title |
Stacking-dependent topological magnons in bilayer CrI₃ |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Physical review materials |
Abbreviated Journal |
|
Volume |
7 |
Issue |
2 |
Pages |
024421-10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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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 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.4 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.4; 2023 IF: NA |
Call Number |
UA @ admin @ c:irua:195179 |
Serial |
7338 |
Permanent link to this record |
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Author |
Reichhardt, C.; Reichhardt, C.J.O.; Milošević, M.V. |
Title |
Statics and dynamics of skyrmions interacting with disorder and nanostructures |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Reviews of modern physics |
Abbreviated Journal |
Rev Mod Phys |
Volume |
94 |
Issue |
3 |
Pages |
035005-35061 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Magnetic skyrmions are topologically stable nanoscale particlelike objects that were discovered in 2009. Since that time, intense research interest in the field has led to the identification of numerous compounds that support skyrmions over a range of conditions spanning from cryogenic to room temperatures. Skyrmions can be set into motion under various types of driving, and the combination of their size, stability, and dynamics makes them ideal candidates for numerous applications. At the same time, skyrmions represent a new class of system in which the energy scales of the skyrmion-skyrmion interactions, sample disorder, temperature, and drive can compete. A growing body of work indicates that the static and dynamic states of skyrmions can be influenced strongly by pinning or disorder in the sample; thus, an understanding of such effects is essential for the eventual use of skyrmions in applications. The current state of knowledge regarding individual skyrmions and skyrmion assemblies interacting with quenched disorder or pinning is reviewed. The microscopic mechanisms for skyrmion pinning, including the repulsive and attractive interactions that can arise from impurities, grain boundaries, or nanostructures, are outlined. This is followed by descriptions of depinning phenomena, sliding states over disorder, the effect of pinning on the skyrmion Hall angle, the competition between thermal and pinning effects, the control of skyrmion motion using ordered potential landscapes such as one-or two-dimensional periodic asymmetric substrates, the creation of skyrmion diodes, and skyrmion ratchet effects. Highlighted are the distinctions arising from internal modes and the strong gyrotropic or Magnus forces that cause the dynamical states of skyrmions to differ from those of other systems with pinning, such as vortices in type-II superconductors, charge density waves, or colloidal particles. Throughout this review future directions and open questions related to the and in are also discussed. |
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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 |
000861559900001 |
Publication Date |
2022-09-20 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0034-6861; 1539-0756 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
44.1 |
Times cited |
12 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 44.1 |
Call Number |
UA @ admin @ c:irua:191507 |
Serial |
7339 |
Permanent link to this record |
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Author |
Smeyers, R.; Milošević, M.V.; Covaci, L. |
Title |
Strong gate-tunability of flat bands in bilayer graphene due to moiré encapsulation between hBN monolayers |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
Volume |
15 |
Issue |
9 |
Pages |
4561-4569 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moire pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moire stacking may offer even richer benefits. Using advanced tight-binding simulations on atomistically-relaxed heterostructures, here we show that the gap at the secondary Dirac point can be opened in selected moire-stacking configurations, and is independent of any additional vertical gating of the heterostructure. On the other hand, gating can broadly tune the gap at the principal Dirac point, and may thereby strongly compress the first moire mini-band in width against the moire-induced gap at the secondary Dirac point. We reveal that in hBN-encapsulated bilayer graphene this novel mechanism can lead to isolated bands flatter than 10 meV under moderate gating, hence presenting a convenient pathway towards electronically-controlled strongly-correlated states on demand. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000933052600001 |
Publication Date |
2023-02-07 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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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:195249 |
Serial |
7340 |
Permanent link to this record |
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|
Author |
Seyedmohammadzadeh, M.; Sevik, C.; Guelseren, O. |
Title |
Two-dimensional heterostructures formed by graphenelike ZnO and MgO monolayers for optoelectronic applications |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Physical review materials |
Abbreviated Journal |
|
Volume |
6 |
Issue |
10 |
Pages |
104004-104013 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
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 |
000877514900005 |
Publication Date |
2022-10-24 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.4 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 3.4 |
Call Number |
UA @ admin @ c:irua:192167 |
Serial |
7346 |
Permanent link to this record |
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|
Author |
Miranda, L.P.; da Costa, D.R.; Peeters, F.M.; Costa Filho, R.N. |
Title |
Vacancy clustering effect on the electronic and transport properties of bilayer graphene nanoribbons |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Nanotechnology |
Abbreviated Journal |
|
Volume |
34 |
Issue |
5 |
Pages |
055706-55710 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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. |
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 |
000886630000001 |
Publication Date |
2022-11-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0957-4484 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.5 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.5; 2023 IF: 3.44 |
Call Number |
UA @ admin @ c:irua:192030 |
Serial |
7350 |
Permanent link to this record |
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Author |
Andelkovic, M.; Rakhimov, K.Y.; Chaves, A.; Berdiyorov, G.R.; Milošević, M.V. |
Title |
Wave-packet propagation in a graphene geometric diode |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
|
Volume |
147 |
Issue |
|
Pages |
115607-4 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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. |
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 |
Series Editor |
|
Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1386-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.3; 2023 IF: 2.221 |
Call Number |
UA @ admin @ c:irua:193497 |
Serial |
7351 |
Permanent link to this record |
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Author |
Kocabas, T.; Cakir, D.; Gulseren, O.; Ay, F.; Perkgoz, N.K.; Sevik, C. |
Title |
A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
|
Volume |
10 |
Issue |
16 |
Pages |
7803-7812 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The investigation of thermal transport properties of novel two-dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power generation. In this respect, the lattice thermal transport properties of the monolayer structures of group VA elements (P, As, Sb, Bi, PAs, PSb, PBi, AsSb, AsBi, SbBi, P3As1, P3Sb1, P1As3, and As3Sb1) with a black phosphorus like puckered structure were systematically investigated by first-principles calculations and an iterative solution of the phonon Boltzmann transport equation. Phosphorene was found to have the highest lattice thermal conductivity, , due to its low average atomic mass and strong interatomic bonding character. As a matter of course, anisotropic was obtained for all the considered materials, owing to anisotropy in frequency values and phonon group velocities calculated for these structures. However, the determined linear correlation between the anisotropy in the values of P, As, and Sb is significant. The results corresponding to the studied compound structures clearly point out that thermal (electronic) conductivity of pristine monolayers might be suppressed (improved) by alloying them with the same group elements. For instance, the room temperature of PBi along the armchair direction was predicted to be as low as 1.5 W m(-1) K-1, whereas that of P was predicted to be 21 W m(-1) K-1. In spite of the apparent differences in structural and vibrational properties, we peculiarly revealed an intriguing correlation between the values of all the considered materials as = c(1) + c(2)/m(2), in particular along the zigzag direction. Furthermore, our calculations on compound structures clearly showed that the thermoelectric potential of these materials can be improved by suppressing their thermal properties. The presence of ultra-low values and high electrical conductivity (especially along the armchair direction) makes this class of monolayers promising candidates for thermoelectric applications. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000431030000054 |
Publication Date |
2018-03-22 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
|
Series Issue |
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Edition |
|
ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:193785 |
Serial |
7388 |
Permanent link to this record |
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Author |
Yorulmaz, U.; Demiroglu, I.; Cakir, D.; Gulseren, O.; Sevik, C. |
Title |
A systematicalab-initioreview of promising 2D MXene monolayers towards Li-ion battery applications |
Type |
A1 Journal article |
Year |
2020 |
Publication |
JPhys Energy |
Abbreviated Journal |
|
Volume |
2 |
Issue |
3 |
Pages |
032006 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (Mn+1Cn, where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high capacity promises. In this article, we review the state-of-the-art computational progress on Li-ion battery applications of MXene materials in accordance with our systematical DFT calculations. Structural, mechanical, dynamical, and electrical properties of 20 distinct MXene (M: Sc, Ti, V, Cr, Nb, Mo, Hf, Ta, W, and Zr) have been discussed. The battery performances of these MXene monolayers are further investigated by Li-ion binding energies, open circuit voltage values, and Li migration energy barriers. The experimental and theoretical progress up to date demonstrates particularly the potential of non-terminated or pristine MXene materials in Li ion-storage applications. Stability analyses show most of the pristine MXenes should be achievable, however susceptible to the development progress on the experimental growth procedures. Among pristine MXenes, Ti2C, V2C, Sc2C, and Zr2C compounds excel with their high charge/discharge rate prospect due to their extremely low Li diffusion energy barriers. Considering also their higher predicted gravimetric capacities, Sc, Ti, V, and Zr containing MXenes are more promising for their utilization in energy storage applications. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000569868600001 |
Publication Date |
2020-07-16 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
|
Series Issue |
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Edition |
|
ISSN |
2515-7655 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.9 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.9; 2020 IF: NA |
Call Number |
UA @ admin @ c:irua:193748 |
Serial |
7399 |
Permanent link to this record |
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Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
Title |
Ab initio modeling of few-layer dilute magnetic semiconductors |
Type |
P1 Proceeding |
Year |
2021 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 27-29, 2021, Dallas, TX |
Abbreviated Journal |
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Volume |
|
Issue |
|
Pages |
141-145 |
Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We present a computational model to model the magnetic structure of two-dimensional (2D) dilute-magnetic-semiconductors (DMS) both the monolayers and multilayers using first-principles density functional theory (DFT), as well as their magnetic phase transition as a function of temperature using Monte-Carlo simulations. Using our method, we model the magnetic structure of bulk, bilayer, and monolayer MoS2 substitutionally doped with Fe atoms. We find that the out-of-plane interaction in bilayer MoS2 is weakly ferromagnetic, whereas in bulk MoS2 it is strongly anti-ferromagnetic. Finally, we show that the magnetic order is more robust in bilayer Fe-doped MoS2 compared to the monolayer and results in a room-temperature FM at an atomic substitution of 14-16%. |
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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 |
000766985400034 |
Publication Date |
2021-11-08 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
978-1-6654-0685-7 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:187291 |
Serial |
7401 |
Permanent link to this record |
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|
|
Author |
Reyntjens, P.D.; Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
Title |
Ab-initio study of magnetically intercalated Tungsten diselenide |
Type |
P1 Proceeding |
Year |
2020 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 23-OCT 06, 2020 |
Abbreviated Journal |
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Volume |
|
Issue |
|
Pages |
97-100 |
Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
Abstract |
We theoretically investigate the effect of intercalation of third row transition metals (Co, Cr, Fe, Mn, Ti and V) in the layers of WSe2. Using density functional theory (DFT), we investigate the structural stability. We also compute the DFT energies of various magnetic spin configurations. Using these energies, we construct a Heisenberg Hamiltonian and perform a Monte Carlo study on each WSe2 + intercalant system to estimate the Curie or Neel temperature. We find ferromagnetic ground states for Ti and Cr intercalation, with Curie temperatures of 31K and 225K, respectively. In Fe-intercalated WSe2, we predict that antiferromagnetic ordering is present up to 564K. For V intercalation, we find that the system exhibits a double phase transition. |
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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 |
000636981000025 |
Publication Date |
2020-11-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
978-4-86348-763-5 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:178345 |
Serial |
7402 |
Permanent link to this record |
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Author |
Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Cakir, D. |
Title |
Achieving Fast Kinetics and Enhanced Li Storage Capacity for Ti3C2O2 by Intercalation of Quinone Molecules |
Type |
A1 Journal article |
Year |
2019 |
Publication |
ACS applied energy materials |
Abbreviated Journal |
|
Volume |
2 |
Issue |
2 |
Pages |
1251-1258 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Using first-principles calculations, we demonstrated that high lithium storage capacity and fast kinetics are achieved for Ti3C2O2 by preintercalating organic molecules. As a proof-of-concept, two different quinone molecules, namely 1,4-benzoquinone (C6H4O2) and tetrafluoro-1,4-benzoquinone (C6F4O2) were selected as the molecular linkers to demonstrate the feasibility of this interlayer engineering strategy for energy storage. As compared to Ti3C2O2 bilayer without linker molecules, our pillared structures facilitate a much faster ion transport, promising a higher charge/discharge rate for Li. For example, while the diffusion barrier of a single Li ion within pristine Ti3C2O2 bilayer is at least 1.0 eV, it becomes 0.3 eV in pillared structures, which is comparable and even lower than that of commercial materials. At high Li concentrations, the calculated diffusion barriers are as low as 0.4 eV. Out-of-plane migration of Li ions is hindered due to large barrier energy with a value of around 1-1.35 eV. Concerning storage capacity, we can only intercalate one monolayer of Li within pristine Ti3C2O2 bilayer. In contrast, pillared structures offer significantly higher storage capacity. Our calculations showed that at least two layers of Li can be intercalated between Ti3C2O2 layers without forming bulk Li and losing the pillared structure upon Li loading/unloading. A small change in the in-plane lattice parameters (<0.5%) and volume (<1.0%) and ab initio molecular dynamics simulations prove the stability of the pillared structures against Li intercalation and thermal effects. Intercalated molecules avoid the large contraction/expansion of the whole structure, which is one of the key problems in electrochemical energy storage. Pillared structures allow us to realize electrodes with high capacity and fast kinetics. Our results open new research paths for improving the performance of not only MXenes but also other layered materials for supercapacitor and battery applications. |
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Place of Publication |
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Language |
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Wos |
000459948900037 |
Publication Date |
2019-01-04 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2574-0962 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:193759 |
Serial |
7414 |
Permanent link to this record |
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Author |
Scolfaro, D.; Finamor, M.; Trinchao, L.O.; Rosa, B.L.T.; Chaves, A.; Santos, P., V.; Iikawa, F.; Couto, O.D.D., Jr. |
Title |
Acoustically driven stark effect in transition metal dichalcogenide monolayers |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
Volume |
15 |
Issue |
9 |
Pages |
15371-15380 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The Stark effect is one of the most efficient mechanisms to manipulate many-body states in nanostructured systems. In mono- and few-layer transition metal dichalcogenides, it has been successfully induced by optical and electric field means. Here, we tune the optical emission energies and dissociate excitonic states in MoSe2 monolayers employing the 220 MHz in-plane piezoelectric field carried by surface acoustic waves. We transfer the monolayers to high dielectric constant piezoelectric substrates, where the neutral exciton binding energy is reduced, allowing us to efficiently quench (above 90%) and red-shift the excitonic optical emissions. A model for the acoustically induced Stark effect yields neutral exciton and trion in-plane polarizabilities of 530 and 630 x 10(-5) meV/(kV/cm)(2), respectively, which are considerably larger than those reported for monolayers encapsulated in hexagonal boron nitride. Large in-plane polarizabilities are an attractive ingredient to manipulate and modulate multiexciton interactions in two-dimensional semiconductor nanostructures for optoelectronic applications. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000703553600129 |
Publication Date |
2021-08-27 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
13.942 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 13.942 |
Call Number |
UA @ admin @ c:irua:182545 |
Serial |
7415 |
Permanent link to this record |
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Author |
da Costa, L.F.; de Barros, A.G.; de Figueiredo Lopes Lucena, L.C.; de Figueiredo Lopes Lucena, A.E. |
Title |
Asphalt mixture reinforced with banana fibres |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Road Materials And Pavement Design |
Abbreviated Journal |
Road Mater Pavement |
Volume |
|
Issue |
|
Pages |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Energy and Materials in Infrastructure and Buildings (EMIB) |
Abstract |
Stone Matrix Asphalt (SMA) is a gap-graded mixture which requires high contents of asphalt binder. To prevent draindown, natural or synthetic fibres and polymer-modified asphalt binders are conventionally used in SMA. Banana agribusiness is one of the major sources of post-harvest residue in Brazil. Amongst those residues, fibres extracted from the pseudostem of the banana plant are resistant and used in diverse purposes. The present study assesses the incorporation of fibres from the pseudostem of the banana plant in an SMA mixture. The fibre contents and lengths capable to prevent binder draindown were evaluated from draindown tests. Mechanical properties of an SMA mixture stabilised with different banana fibre lengths were analysed through the tests of Marshall stability, modified Lottman, Indirect Tensile Strength and Cantabro. The results indicated that the fibres studied are a viable alternative for SMA, stabilising draindown and improving its mechanical performance, especially at the length of 20 mm. |
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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 |
000508499900001 |
Publication Date |
2020-01-22 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1468-0629; 2164-7402 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
|
Notes |
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Approved |
Most recent IF: 3.7; 2020 IF: 1.401 |
Call Number |
UA @ admin @ c:irua:178727 |
Serial |
7495 |
Permanent link to this record |
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Author |
Karaaslan, Y.; Yapicioglu, H.; Sevik, C. |
Title |
Assessment of Thermal Transport Properties of Group-III Nitrides: A Classical Molecular Dynamics Study with Transferable Tersoff-Type Interatomic Potentials |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
Volume |
13 |
Issue |
3 |
Pages |
034027 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In this study, by means of classical molecular dynamics simulations, we investigate the thermal-transport properties of hexagonal single-layer, zinc-blend, and wurtzite phases of BN, AlN, and GaN crystals, which are very promising for the application and design of high-quality electronic devices. With this in mind, we generate fully transferable Tersoff-type empirical interatomic potential parameter sets by utilizing an optimization procedure based on particle-swarm optimization. The predicted thermal properties as well as the structural, mechanical, and vibrational properties of all materials are in very good agreement with existing experimental and first-principles data. The impact of isotopes on thermal transport is also investigated and between approximately 10 and 50% reduction in phonon thermal transport with random isotope distribution is observed in BN and GaN crystals. Our investigation distinctly shows that the generated parameter sets are fully transferable and very useful in exploring the thermal properties of systems containing these nitrides. |
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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 |
000518820200003 |
Publication Date |
2020-03-10 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.6 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.6; 2020 IF: 4.808 |
Call Number |
UA @ admin @ c:irua:193766 |
Serial |
7508 |
Permanent link to this record |
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Author |
Ozbal, G.; Senger, R.T.; Sevik, C.; Sevincli, H. |
Title |
Ballistic thermoelectric properties of monolayer semiconducting transition metal dichalcogenides and oxides |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
|
Volume |
100 |
Issue |
8 |
Pages |
085415 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Combining first-principles calculations with Landauer-Mittiker formalism, ballistic thermoelectric transport properties of semiconducting two-dimensional transition metal dichalcogenides (TMDs) and oxides (TMOs) (namely MX2 with M = Cr, Mo, W, Ti, Zr, Hf; X = O, S, Se, Te) are investigated in their 2H and 1T phases. Having computed structural, as well as ballistic electronic and phononic transport properties for all structures, we report the thermoelectric properties of the semiconducting ones. We find that 2H phases of four of the studied structures have very promising thermoelectric properties, unlike their 1T phases. The maximum room temperature p-type thermoelectric figure of merit (ZT) of 1.57 is obtained for 2H-HfSe2, which can be as high as 3.30 at T = 800 K. Additionally, 2H-ZrSe2, 2H-ZrTe2, and 2H-HfS2 have considerable ZT values (both nand p-type), that are above 1 at room temperature. The 1T phases of Zr and Hf-based oxides possess relatively high power factors, however their high lattice thermal conductance values limit their ZT values to below 1 at room temperature. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000480389100007 |
Publication Date |
2019-08-12 |
Series Editor |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
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Open Access |
|
Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:193773 |
Serial |
7549 |
Permanent link to this record |
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Author |
Zhang, G.; Huang, S.; Chaves, A.; Yan, H. |
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 |
|
Volume |
17 |
Issue |
6 |
Pages |
6073-6080 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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. |
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 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
17.1 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 17.1; 2023 IF: 13.942 |
Call Number |
UA @ admin @ c:irua:196100 |
Serial |
7565 |
Permanent link to this record |
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Author |
Lee, Y.; Forte, J.D.'arf S.; Chaves, A.; Kumar, A.; Tran, T.T.; Kim, Y.; Roy, S.; Taniguchi, T.; Watanabe, K.; Chernikov, A.; Jang, J.I.; Low, T.; Kim, J. |
Title |
Boosting quantum yields in two-dimensional semiconductors via proximal metal plates |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Nature Communications |
Abbreviated Journal |
Nat Commun |
Volume |
12 |
Issue |
1 |
Pages |
7095 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The short exciton lifetime and strong exciton-exciton interaction in transition metal dichalcogenides limit the efficiency of exciton emission. Here, the authors show that exciton-exciton interaction in monolayer WS2 can be screened using proximal metal plates, leading to an improved quantum yield. Monolayer transition metal dichalcogenides (1L-TMDs) have tremendous potential as atomically thin, direct bandgap semiconductors that can be used as convenient building blocks for quantum photonic devices. However, the short exciton lifetime due to the defect traps and the strong exciton-exciton interaction in TMDs has significantly limited the efficiency of exciton emission from this class of materials. Here, we show that exciton-exciton interaction in 1L-WS2 can be effectively screened using an ultra-flat Au film substrate separated by multilayers of hexagonal boron nitride. Under this geometry, induced dipolar exciton-exciton interaction becomes quadrupole-quadrupole interaction because of effective image dipoles formed within the metal. The suppressed exciton-exciton interaction leads to a significantly improved quantum yield by an order of magnitude, which is also accompanied by a reduction in the exciton-exciton annihilation (EEA) rate, as confirmed by time-resolved optical measurements. A theoretical model accounting for the screening of the dipole-dipole interaction is in a good agreement with the dependence of EEA on exciton densities. Our results suggest that fundamental EEA processes in the TMD can be engineered through proximal metallic screening, which represents a practical approach towards high-efficiency 2D light emitters. |
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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 |
000728559600014 |
Publication Date |
2021-12-07 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.124 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 12.124 |
Call Number |
UA @ admin @ c:irua:184870 |
Serial |
7566 |
Permanent link to this record |
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Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
Title |
Carrier transport in a two-dimensional topological insulator nanoribbon in the presence of vacancy defects |
Type |
P1 Proceeding |
Year |
2018 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 24-26, 2018, Austin, TX |
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
92-96 |
Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We model transport through two-dimensional topological insulator (TI) nanoribbons. To model the quantum transport, we employ the non-equilibrium Green's function approach. With the presented approach, we study the effect of lattice imperfections on the carrier transport. We observe that the topologically protected edge states of TIs are robust against a high percentage (2%) of vacancy defects. We also investigate tunneling of the edge states in two decoupled TI nanoribbons. |
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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 |
000516619300024 |
Publication Date |
2018-12-08 |
Series Editor |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
978-1-5386-6790-3; 1946-1577; 978-1-5386-6791-0 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
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Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:181281 |
Serial |
7579 |
Permanent link to this record |
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Author |
Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. |
Title |
Cation-controlled permeation of charged polymers through nanocapillaries |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Physical review E |
Abbreviated Journal |
Phys Rev E |
Volume |
107 |
Issue |
3 |
Pages |
034501-34510 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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. |
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 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2470-0053 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.4 |
Times cited |
1 |
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 |
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. |
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 |
000957055800002 |
Publication Date |
2023-03-20 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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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 |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 3.7; 2023 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:196079 |
Serial |
7673 |
Permanent link to this record |
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Author |
Demiroglu, I.; Karaaslan, Y.; Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. |
Title |
Computation of the thermal expansion coefficient of graphene with Gaussian approximation potentials |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
125 |
Issue |
26 |
Pages |
14409-14415 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very expensive. Machine learning-based interatomic potentials trained with ab initio data have been successfully used in molecular dynamics simulations to decrease the computational cost without compromising the accuracy. In this study, we investigated using Gaussian approximation potentials to reproduce the density functional theory-level accuracy for graphene within both lattice dynamical and molecular dynamical methods, and to extend their applicability to larger length and time scales. Two such potentials are considered, GAP17 and GAP20. GAP17, which was trained with pristine graphene structures, is found to give closer results to density functional theory calculations at different scales. Further vibrational and structural analyses verify that the same conclusions can be deduced with density functional theory level in terms of the reasoning of the thermal expansion behavior, and the negative thermal expansion behavior is associated with long-range out-of-plane phonon vibrations. Thus, it is argued that the enabled larger system sizes by machine learning potentials may even enhance the accuracy compared to small-size-limited ab initio molecular dynamics. |
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 |
000672734100027 |
Publication Date |
2021-06-24 |
Series Editor |
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Series Title |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:179850 |
Serial |
7719 |
Permanent link to this record |
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Author |
De Beule, C. |
Title |
Confined quantum systems in topological insulator heterostructures |
Type |
Doctoral thesis |
Year |
2017 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
141 p. |
Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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UA library record |
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Open Access |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:147217 |
Serial |
7725 |
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Author |
Ozden, A.; Ay, F.; Sevik, C.; Perkgoz, N.K. |
Title |
CVD growth of monolayer MoS2: Role of growth zone configuration and precursors ratio |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Japanese journal of applied physics |
Abbreviated Journal |
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Volume |
56 |
Issue |
6s:[1] |
Pages |
06gg05 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Single-layer, large-scale two-dimensional material growth is still a challenge for their wide-range usage. Therefore, we carried out a comprehensive study of monolayer MoS2 growth by CVD investigating the influence of growth zone configuration and precursors ratio. We first compared the two commonly used approaches regarding the relative substrate and precursor positions, namely, horizontal and face-down configurations where facedown approach is found to be more favorable to obtain larger flakes under identical growth conditions. Secondly, we used different types of substrate holders to investigate the influence of the Mo and S vapor confinement on the resulting diffusion environment. We suggest that local changes of the S to Mo vapor ratio in the growth zone is a key factor for the change of shape, size and uniformity of the resulting MoS2 formations, which is also confirmed by performing depositions under different precursor ratios. Therefore, to obtain continuous monolayer films, the S to Mo vapor ratio is needed to be kept within a certain range throughout the substrate. As a conclusion, we obtained monolayer triangles with a side length of 90 mu m and circles with a diameter of 500 mu m and continuous films with an area of 85 0 mu m x 1 cm when the S-to-Mo vapor ratio is optimized. (C) 2017 The Japan Society of Applied Physics |
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Wos |
000401059800003 |
Publication Date |
2017-05-08 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-4922; 1347-4065 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
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Open Access |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:193783 |
Serial |
7747 |
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Author |
Yorulmaz, B.; Ozden, A.; Sar, H.; Ay, F.; Sevik, C.; Perkgoz, N.K. |
Title |
CVD growth of monolayer WS2 through controlled seed formation and vapor density |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Materials science in semiconductor processing |
Abbreviated Journal |
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Volume |
93 |
Issue |
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Pages |
158-163 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Large area, single layer WS2 has a high potential for use in optoelectrical devices with its high photo-luminescence intensity and low response time. In this work, we demonstrate a systematic study of controlled tungsten disulfide (WS2) monolayer growth using chemical vapor deposition (CVD) technique. With a detailed investigation of process parameters such as H-2 gas inclusion into the main carrier gas, growth temperature and duration, we have gained insight into two-dimensional (2D) WS2 synthesis through controlling the seed formations and the radical vapor density associated with WO3. We confirm that H-2 gas, when included to the carrier gas, is directly involved in WO3 reduction due to its reductive reagent nature, which provides a more effective sulfurization and monolayer formation process. Additionally, by changing the CVD growth configuration, hence, increasing the tungsten related vapor density and confining the reactant radicals, we succeed in realizing larger WS(2 )monolayers, which is still a technological challenge in order to utilize these structures for practical applications. Further optimization of the growth procedure is demonstrated by tuning the growth duration to prevent the excess seed formations and additional layers which will possibly limit the device performance of the monolayer flakes or films when applied. |
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Place of Publication |
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Wos |
000457727300018 |
Publication Date |
2019-01-09 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1369-8001 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
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Open Access |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:193782 |
Serial |
7748 |
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Author |
Polanco, C.A.; Pandey, T.; Berlijn, T.; Lindsay, L. |
Title |
Defect-limited thermal conductivity in MoS₂ |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical review materials |
Abbreviated Journal |
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Volume |
4 |
Issue |
1 |
Pages |
014004-14009 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The wide measured range of thermal conductivities (k) for monolayer MoS2 and the corresponding incongruent calculated values in the literature all suggest that extrinsic defect thermal resistance is significant and varied in synthesized samples of this material. Here we present defect-mediated thermal transport calculations of MoS2 using interatomic forces derived from density functional theory combined with Green's function methods to describe phonon-point-defect interactions and a Peierls-Boltzmann formalism for transport. Conductivity calculations for bulk and monolayer MoS2 using different density functional formalisms are compared. Nonperturbative first-principles methods are used to describe defect-mediated spectral functions, scattering rates, and phonon k, particularly from sulfur vacancies (VS), and in the context of the plethora of measured and calculated literature values. We find that k of monolayer MoS2 is sensitive to phonon-VS scattering in the range of experimentally observed densities, and that first-principles k calculations using these densities can explain the range of measured values found in the literature. Furthermore, measured k values for bulk MoS2 are more consistent because VS defects are not as prevalent. |
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Wos |
000619240000001 |
Publication Date |
2020-01-16 |
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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 |
Impact Factor |
3.4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.4; 2020 IF: NA |
Call Number |
UA @ admin @ c:irua:190510 |
Serial |
7757 |
Permanent link to this record |
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Author |
Doevenspeck, J.; Zografos, O.; Gurunarayanan, S.; Lauwereins, R.; Raghavan, P.; Sorée, B. |
Title |
Design and simulation of plasmonic interference-based majority gate |
Type |
A1 Journal article |
Year |
2017 |
Publication |
AIP advances |
Abbreviated Journal |
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Volume |
7 |
Issue |
6 |
Pages |
065116 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Major obstacles in current CMOS technology, such as the interconnect bottleneck and thermal heat management, can be overcome by employing subwavelength-scaled light in plasmonic waveguides and devices. In this work, a plasmonic structure that implements the majority (MAJ) gate function is designed and thoroughly studied through simulations. The structure consists of three merging waveguides, serving as the MAJ gate inputs. The information of the logic signals is encoded in the phase of transmitted surface plasmon polaritons (SPP). SPPs are excited at all three inputs and the phase of the output SPP is determined by theMAJof the input phases. The operating dimensions are identified and the functionality is verified for all input combinations. This is the first reported simulation of a plasmonic MAJ gate and thus contributes to the field of optical computing at the nanoscale. (C) 2017 Author(s). |
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Wos |
000404621200036 |
Publication Date |
2017-06-23 |
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Series Volume |
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Edition |
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ISSN |
2158-3226 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:152632 |
Serial |
7764 |
Permanent link to this record |
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Author |
Kocabas, T.; Ozden, A.; Demiroglu, I.; Cakir, D.; Sevik, C. |
Title |
Determination of Dynamically Stable Electrenes toward Ultrafast Charging Battery Applications |
Type |
A1 Journal article |
Year |
2018 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
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Volume |
9 |
Issue |
15 |
Pages |
4267-4274 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Electrenes, an atomically thin form of layered electrides, are very recent members of the 2D materials family. In this work, we employed first principle calculations to determine stable, exfoliatable, and application-promising 2D electrene materials among possible M2X compounds, where M is a group II-A metal and X is a nonmetal element (C, N, P, As, and Sb). The promise of stable electrene compounds for battery applications is assessed via their exfoliation energy, adsorption properties, and migration energy barriers toward relevant Li, Na, K, and Ca atoms. Our calculations revealed five new stable electrene candidates in addition to previously known Ca2N and Sr2N. Among these seven dynamically stable electrenes, Ba2As, Ba2P, Ba2Sb, Ca2N, Sr2N, and Sr2P are found to be very promising for either K or Na ion batteries due to their extremely low migration energy barriers (5-16 meV), which roughly demonstrates 105 times higher mobility than graphene and two to four times higher mobility than other promising 2D materials such as MXene (Mo2C). |
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Wos |
000440956500020 |
Publication Date |
2018-07-11 |
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Abbreviated Series Title ![sorted by Abbreviated Series Title field, ascending order (up)](img/sort_asc.gif) |
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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; WoS citing articles |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:193765 |
Serial |
7779 |
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Author |
Gjerding, M.N.; Cavalcante, L.S.R.; Chaves, A.; Thygesen, K.S. |
Title |
Efficient Ab initio modeling of dielectric screening in 2D van der Waals materials : including phonons, substrates, and doping |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
124 |
Issue |
21 |
Pages |
11609-11616 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The quantum electrostatic heterostructure (QEH) model allows for efficient computation of the dielectric screening properties of layered van der Waals (vdW)-bonded heterostructures in terms of the dielectric functions of the individual two-dimensional (2D) layers. Here, we extend the QEH model by including (1) contributions to the dielectric function from infrared active phonons in the 2D layers, (2) screening from homogeneous bulk substrates, and (3) intraband screening from free carriers in doped 2D semiconductor layers. We demonstrate the potential of the extended QEH model by calculating the dispersion of coupled phonons in multilayer stacks of hexagonal boron-nitride (hBN), the strong hybridization of plasmons and optical phonons in graphene/hBN heterostructures, the effect of substrate screening on the exciton series of monolayer MoS2, and the properties of hyperbolic plasmons in a doped phosphorene sheet. The new QEH code is distributed as a Python package with a simple command line interface and a comprehensive library of dielectric building blocks for the most common 2D materials, providing an efficient open platform for dielectric modeling of realistic vdW heterostructures. |
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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 |
000614615900022 |
Publication Date |
2020-05-04 |
Series Editor |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
Call Number |
UA @ admin @ c:irua:176187 |
Serial |
7852 |
Permanent link to this record |