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Records |
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Author |
Croitoru, M.D.; Gladilin, V.N.; Fomin, V.M.; Devreese, J.T.; Magnus, W.; Schoenmaker, W.; Sorée, B. |
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Title |
Quantum transport in a nanosize double-gate metal-oxide-semiconductor field-effect transistor |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
96 |
Issue |
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Pages |
2305-2310 |
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Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) |
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Abstract |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000223055100081 |
Publication Date |
2004-08-02 |
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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 |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2004 IF: 2.255 |
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Call Number |
UA @ lucian @ c:irua:49454 |
Serial |
2792 |
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| Permanent link to this record |
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Author |
Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D. |
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Title |
Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
121 |
Issue |
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Pages |
321 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000222112100035 |
Publication Date |
2004-06-16 |
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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 |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2004 IF: 3.105 |
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Call Number |
UA @ lucian @ c:irua:47380 |
Serial |
3830 |
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| Permanent link to this record |
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Author |
Croitoru, M.D.; Gladilin, V.N.; Fomin, V.M.; Devreese, J.T.; Magnus, W.; Schoenmaker, W.; Sorée, B. |
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Title |
Quantum transport in a nanosize silicon-on-insulator metal-oxide-semiconductor field effect transistor |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
93 |
Issue |
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Pages |
1230-1240 |
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Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) |
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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 |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000180134200069 |
Publication Date |
2003-01-03 |
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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 |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
16 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2003 IF: 2.171 |
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Call Number |
UA @ lucian @ c:irua:40874 |
Serial |
2793 |
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Author |
Cornelissens, Y.G.; Peeters, F.M. |
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Title |
Response function of a Hall magnetosensor in the diffusive regime |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
92 |
Issue |
4 |
Pages |
2006-2012 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional electron gas systems patterned into micrometer Hall bars can be used as Hall magnetosensors. In this way, ballistic Hall probes have already been studied and used successfully. Here, the response function of a Hall sensor is determined in the diffusive regime, which allows this device to be used as a magnetosensor for the determination of inhomogeneous magnetic field distributions. Furthermore, the influence of the geometry of the Hall bar on this response function, such as circular corners and asymmetry in the probes, is also investigated and appears to be non-negligible. (C) 2002 American Institute of Physics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000177171700046 |
Publication Date |
2002-09-18 |
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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 |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
24 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2002 IF: 2.281 |
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Call Number |
UA @ lucian @ c:irua:102826 |
Serial |
2897 |
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Author |
Verberck, B.; Michel, K.H.; Nikolaev, A.V. |
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Title |
Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
116 |
Issue |
23 |
Pages |
10462-10474 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (C) 2002 American Institute of Physics. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000175905800044 |
Publication Date |
2002-07-26 |
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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 |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
12 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2002 IF: 2.998 |
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Call Number |
UA @ lucian @ c:irua:103350 |
Serial |
578 |
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| Permanent link to this record |
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Author |
Chang, K.; Xia, J.B.; Wu, H.B.; Feng, S.L.; Peeters, F.M. |
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Title |
Quantum-confined magneto-Stark effect in diluted magnetic semiconductor coupled quantum wells |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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| |
Volume |
80 |
Issue |
10 |
Pages |
1788-1790 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The magneto-Stark effect in a diluted magnetic semiconductor (DMS) coupled quantum well (CQW) induced by an in-plane magnetic field is investigate theoretically. Unlike the usual electro-Stark effects, in a DMS CQW the Lorenz force leads to a spatially separated exciton. The in-plane magnetic field can shift the ground state of the magnetoexciton from a zero in-plane center of mass (CM)/momentum to a finite CM momentum, and render the ground state of magnetoexciton stable against radiative recombination due to momentum conservation. (C) 2002 American Institute of Physics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000174181800036 |
Publication Date |
2002-07-26 |
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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 |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.411 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.411; 2002 IF: 4.207 |
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Call Number |
UA @ lucian @ c:irua:94932 |
Serial |
2775 |
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| Permanent link to this record |
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Author |
Wang, X.F.; Vasilopoulos, P.; Peeters, F.M. |
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Title |
Ballistic spin transport through electronic stub tuners : spin precession, selection, and square-wave transmission |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
80 |
Issue |
8 |
Pages |
1400-1402 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ballistic spin transport is studied through electronic tuners with double stubs attached to them. The spins precess due to the spin-orbit interaction. Injected polarized spins can exit the structure polarized in the opposite direction. A nearly square-wave spin transmission, with values 1 and 0, can be obtained using a periodic system of symmetric stubs and changing their length or width. The gaps in the transmission can be widened using asymmetric stubs. An additional modulation is obtained upon combining stub structures with different values of the spin-orbit strength. D 2002 American Institute of Physics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000174009800028 |
Publication Date |
2002-07-26 |
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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 |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
49 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.411; 2002 IF: 4.207 |
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Call Number |
UA @ lucian @ c:irua:95131 |
Serial |
215 |
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| Permanent link to this record |
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Author |
Papp, G.; Peeters, F.M. |
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Title |
Spin filtering in a magnetic-potential barrier structures: erratum |
Type |
A1 Journal article |
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Year |
2001 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
| |
Volume |
79 |
Issue |
|
Pages |
3198 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000171896600062 |
Publication Date |
2002-07-26 |
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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 |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.411 |
Times cited |
104 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.411; 2001 IF: 3.849 |
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Call Number |
UA @ lucian @ c:irua:37313 |
Serial |
3090 |
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| Permanent link to this record |
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Author |
Papp, G.; Peeters, F.M. |
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Title |
Spin filtering in a magnetic-potential barrier structures |
Type |
A1 Journal article |
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Year |
2001 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
78 |
Issue |
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Pages |
2184-2186 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000167881500031 |
Publication Date |
2002-07-26 |
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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 |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.411 |
Times cited |
234 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.411; 2001 IF: 3.849 |
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Call Number |
UA @ lucian @ c:irua:37312 |
Serial |
3089 |
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| Permanent link to this record |
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Author |
Chang, K.; Peeters, F.M. |
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Title |
Asymmetric stark shifts in InGaAs/GaAs near-surface quantum wells: the image charge effect |
Type |
A1 Journal article |
| |
Year |
2000 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
88 |
Issue |
|
Pages |
5246-5251 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000089813800048 |
Publication Date |
2002-07-26 |
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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 |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.068 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2000 IF: 2.180 |
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Call Number |
UA @ lucian @ c:irua:34355 |
Serial |
159 |
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| Permanent link to this record |
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Author |
Baelus, B.J.; Peeters, F.M. |
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Title |
Hall potentiometer in the ballistic regime |
Type |
A1 Journal article |
| |
Year |
1999 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
74 |
Issue |
|
Pages |
1600-1602 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000079078200032 |
Publication Date |
2002-07-26 |
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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 |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.411 |
Times cited |
13 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.411; 1999 IF: 4.184 |
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| |
Call Number |
UA @ lucian @ c:irua:24170 |
Serial |
1404 |
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| Permanent link to this record |
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Author |
Reijniers, J.; Peeters, F.M. |
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Title |
Hybrid ferromagnetic/semiconductor Hall effect device |
Type |
A1 Journal article |
| |
Year |
1998 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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| |
Volume |
73 |
Issue |
|
Pages |
357-359 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Engineering Management (ENM) |
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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 |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000075275600027 |
Publication Date |
2002-07-26 |
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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 |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.411 |
Times cited |
35 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.411; 1998 IF: 3.349 |
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| |
Call Number |
UA @ lucian @ c:irua:24171 |
Serial |
1519 |
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| Permanent link to this record |
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Author |
Peeters, F.M.; Li, X.Q. |
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Title |
Hall magnetometer in the ballistic regime |
Type |
A1 Journal article |
| |
Year |
1998 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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| |
Volume |
72 |
Issue |
|
Pages |
572-574 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000071704700021 |
Publication Date |
2002-07-26 |
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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 |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.411 |
Times cited |
119 |
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 3.411; 1998 IF: 3.349 |
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| |
Call Number |
UA @ lucian @ c:irua:24172 |
Serial |
1403 |
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| Permanent link to this record |
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Author |
Ferreira da Costa, L.; de Lucena, L.C.F.L.; de Lucena, A.E.F.L.; Grangeiro de Barros, A. |
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Title |
Use of Banana Fibers in SMA Mixtures |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Materials In Civil Engineering |
Abbreviated Journal |
J Mater Civil Eng |
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| |
Volume |
32 |
Issue |
1 |
Pages |
04019341 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Energy and Materials in Infrastructure and Buildings (EMIB) |
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| |
Abstract |
Asphalt binder draindown is a potential issue related to stone matrix asphalt (SMA) mixtures. One convenient approach for reducing binder drainage is the use of fibers as stabilizing additives. This study assesses the feasibility of incorporating fibers from banana plants into an SMA mixture as a proposed use for residues from banana cultivation. We found the fiber content capable of preventing draindown and subsequently evaluated the influence of fiber length on the mechanical properties of an SMA mixture. Samples were prepared in a Superpave gyratory compactor with four different fiber lengths (5, 10, 15, and 20 mm) at a fixed content (0.3% by weight) and then compared to samples without fibers. Indirect tensile strength, resilient and dynamic modulus, flow number, and fatigue life tests were conducted. Overall, fibers improved the mechanical properties analyzed. These enhancements were more pronounced for the samples with 15- and 20-mm fibers. Thus, a smaller number of longer fibers was more beneficial to the fiber reinforcement of mixtures than a larger number of shorter fibers. |
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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 |
000497709300014 |
Publication Date |
2019-11-13 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0899-1561 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.2 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.2; 2020 IF: 1.644 |
|
| |
Call Number |
UA @ admin @ c:irua:178728 |
Serial |
8719 |
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| Permanent link to this record |
| |
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| |
|
Author |
Schweigert, I.V.; Schweigert, V.A.; Peeters, F.M. |
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| |
Title |
Influence of the lattice symmetry on melting of the bilayer Wigner crystal |
Type |
A1 Journal article |
| |
Year |
2000 |
Publication |
Journal de physique: 4
T2 – International Conference on Strongly Coupled Coulomb Systems, SEP 04-10, 1999, ST MALO, FRANCE |
Abbreviated Journal |
J Phys Iv |
|
| |
Volume |
10 |
Issue |
P5 |
Pages |
117-120 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The melting transition of the five different lattices of a bilayer crystal is studied using the Monte-Carlo (MC) technique. We found the surprising result that the square lattice has a substantial larger melting temperature as compared to the other lattice structures, which is a consequence of the specific topology of the temperature induced defects. A new melting criterion is formulated which we show to be universal for bilayers as well as for single layer crystals. |
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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 |
Les Ulis |
Editor |
|
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| |
Language |
|
Wos |
000087026300016 |
Publication Date |
2007-07-03 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1155-4339; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:103954 |
Serial |
1647 |
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| Permanent link to this record |
| |
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| |
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Author |
Pandey, T.; Peeters, F.M.; Milošević, M.V. |
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| |
Title |
High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
|
|
| |
Volume |
11 |
Issue |
33 |
Pages |
11185-11194 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics. |
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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 |
001041124900001 |
Publication Date |
2023-07-26 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2050-7526; 2050-7534 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
6.4 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.4; 2023 IF: 5.256 |
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| |
Call Number |
UA @ admin @ c:irua:198296 |
Serial |
8821 |
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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 |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
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 |
Not_Open_Access |
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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:196722 |
Serial |
8873 |
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| Permanent link to this record |
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| |
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Author |
Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K. |
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| |
Title |
Interface thermal conductivities induced by van der Waals interactions |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
|
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| |
Volume |
26 |
Issue |
5 |
Pages |
4047-4051 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts. The heat transfer induced by van der Waals contacts is dominated by ZA phonons. The interface thermal conductivity is proportional to the cubic of temperature, but becomes linearly proportional to temperature as temperature increases. |
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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 |
001142323400001 |
Publication Date |
2024-01-09 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:202795 |
Serial |
9050 |
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| Permanent link to this record |
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| |
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Author |
Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H. |
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| |
Title |
Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂ |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
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| |
Volume |
25 |
Issue |
40 |
Pages |
27141-27150 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications. |
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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 |
001076998800001 |
Publication Date |
2023-09-29 |
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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 |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
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| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:200284 |
Serial |
9033 |
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| Permanent link to this record |
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Author |
Abedi, S.; Sisakht, E.T.; Hashemifar, S.J.; Cherati, N.G.; Sarsari, I.A.; Peeters, F.M. |
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Title |
Prediction of novel two-dimensional Dirac nodal line semimetals in Al₂B₂ and AlB₄ monolayers |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
| |
Volume |
14 |
Issue |
31 |
Pages |
11270-11283 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Topological semimetal phases in two-dimensional (2D) materials have gained widespread interest due to their potential applications in novel nanoscale devices. Despite the growing number of studies on 2D topological nodal lines (NLs), candidates with significant topological features that combine nontrivial topological semimetal phase with superconductivity are still rare. Herein, we predict Al2B2 and AlB4 monolayers as new 2D nonmagnetic Dirac nodal line semimetals with several novel features. Our extensive electronic structure calculations combined with analytical studies reveal that, in addition to multiple Dirac points, these 2D configurations host various highly dispersed NLs around the Fermi level, all of which are semimetal states protected by time-reversal and in-plane mirror symmetries. The most intriguing NL in Al2B2 encloses the K point and crosses the Fermi level, showing a considerable dispersion and thus providing a fresh playground to explore exotic properties in dispersive Dirac nodal lines. More strikingly, for the AlB4 monolayer, we provide the first evidence for a set of 2D nonmagnetic open type-II NLs coexisting with superconductivity at a rather high transition temperature. The coexistence of superconductivity and nontrivial band topology in AlB4 not only makes it a promising material to exhibit novel topological superconducting phases, but also a rather large energy dispersion of type-II nodal lines in this configuration may offer a platform for the realization of novel topological features in the 2D limit. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000831003900001 |
Publication Date |
2022-06-20 |
|
| |
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 |
|
| |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.7 |
|
| |
Call Number |
UA @ admin @ c:irua:189505 |
Serial |
7196 |
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| Permanent link to this record |
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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 |
| |
Year |
2022 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
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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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 |
000892446100001 |
Publication Date |
2022-11-30 |
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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 |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.3 |
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| |
Call Number |
UA @ admin @ c:irua:192762 |
Serial |
7310 |
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| Permanent link to this record |
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Author |
Yagmurcukardes, M.; Sozen, Y.; Baskurt, M.; Peeters, F.M.; Sahin, H. |
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Title |
Interface-dependent phononic and optical properties of GeO/MoSO heterostructures |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
| |
Volume |
|
Issue |
|
Pages |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
The interface-dependent electronic, vibrational, piezoelectric, and optical properties of van der Waals heterobilayers, formed by buckled GeO (b-GeO) and Janus MoSO structures, are investigated by means of first-principles calculations. The electronic band dispersions show that O/Ge and S/O interface formations result in a type-II band alignment with direct and indirect band gaps, respectively. In contrast, O/O and S/Ge interfaces give rise to the formation of a type-I band alignment with an indirect band gap. By considering the Bethe-Salpeter equation (BSE) on top of G(0)W(0) approximation, it is shown that different interfaces can be distinguished from each other by means of the optical absorption spectra as a consequence of the band alignments. Additionally, the low- and high-frequency regimes of the Raman spectra are also different for each interface type. The alignment of the individual dipoles, which is interface-dependent, either weakens or strengthens the net dipole of the heterobilayers and results in tunable piezoelectric coefficients. The results indicate that the possible heterobilayers of b-GeO/MoSO asymmetric structures possess various electronic, optical, and piezoelectric properties arising from the different interface formations and can be distinguished by means of various spectroscopic techniques. |
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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 |
|
Editor |
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| |
Language |
|
Wos |
000738899600001 |
Publication Date |
2021-12-09 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
7.367 |
Times cited |
2 |
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 7.367 |
|
| |
Call Number |
UA @ admin @ c:irua:184722 |
Serial |
6998 |
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| Permanent link to this record |
| |
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| |
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Author |
Chaney, G.; Cakir, D.; Peeters, F.M.; Ataca, C. |
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| |
Title |
Stability of adsorption of Mg and Na on sulfur-functionalized MXenes |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
23 |
Issue |
44 |
Pages |
25424-25433 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate the adsorption of Mg and Na adatoms on five M2CS2 monolayers (where M = Mo, Nb, Ti, V, and Zr) for battery applications. We assessed the stability of the adatom (i.e. Na and Mg)-monolayer systems by calculating adsorption and formation energies, as well as voltages as a function of surface coverage. For instance, we found that Mo2CS2 cannot support a full layer of Na nor even a single Mg atom. Na and Mg exhibit the strongest binding on Zr2CS2, followed by Ti2CS2, Nb2CS2 and V2CS2. Using the nudged elastic band method (NEB), we computed promising diffusion barriers for both dilute and nearly full ion surface coverage cases. In the dilute ion adsorption case, a single Mg and Na atom on Ti2CS2 experience similar to 0.47 eV and similar to 0.10 eV diffusion barriers between the lowest energy sites, respectively. For a nearly full surface coverage, a Na ion moving on Ti2CS2 experiences a similar to 0.33 eV energy barrier, implying a concentration-dependent diffusion barrier. Our molecular dynamics results indicate that the three (one) layers (layer) of the Mg (Na) ion on both surfaces of Ti2CS2 remain stable at T = 300 K. While, according to voltage calculations, Zr2CS2 can store Na up to three atomic layers, our MD simulations predict that the outermost layers detach from the Zr2CS2 monolayer due to the weak interaction between Na ions and the monolayer. This suggests that MD simulations are essential to confirm the stability of an ion-electrode system – an insight that is mostly absent in previous studies. |
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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 |
|
Editor |
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| |
Language |
|
Wos |
000716024400001 |
Publication Date |
2021-10-22 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
3 |
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 4.123 |
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| |
Call Number |
UA @ admin @ c:irua:184075 |
Serial |
7020 |
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| Permanent link to this record |
| |
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| |
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Author |
Sozen, Y.; Yagmurcukardes, M.; Sahin, H. |
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| |
Title |
Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
23 |
Issue |
37 |
Pages |
21307-21315 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium. |
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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 |
000697364300001 |
Publication Date |
2021-09-02 |
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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 |
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 |
4.123 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:181571 |
Serial |
7044 |
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| Permanent link to this record |
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Author |
Nazar, N.D.; Vazifehshenas, T.; Ebrahimi, M.R.; Peeters, F.M. |
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Title |
Strong anisotropic optical properties of 8-Pmmn borophene : a many-body perturbation study |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
23 |
Issue |
30 |
Pages |
16417-16422 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles many-body perturbation theory, we investigate the optical properties of 8-Pmmn borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the Bethe-Salpeter equation including electron-hole coupling. The band structure exhibits anisotropic Dirac cones with semimetallic character. The optical absorption spectra are obtained for different light polarizations and we predict strong optical absorbance anisotropy. The absorption peaks undergo a global redshift when the electron-hole interaction is taken into account due to the formation of bound excitons which have an anisotropic excitonic wave function. |
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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 |
000677722700001 |
Publication Date |
2021-07-21 |
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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 |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
4.123 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:180385 |
Serial |
7022 |
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Author |
Naseri, M.; Bafekry, A.; Faraji, M.; Hoat, D.M.; Fadlallah, M.M.; Ghergherehchi, M.; Sabbaghi, N.; Gogova, D. |
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Title |
Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
23 |
Issue |
21 |
Pages |
12226-12232 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Pure hydrogen production via water splitting is an ideal strategy for producing clean and sustainable energy. Two-dimensional (2D) cadmium chalcogenide single-layers with a tetragonal crystal structure, namely Tetra-CdX (X = S, Se, and Te) monolayers, are theoretically predicted by means of density functional theory (DFT). Their structural stability and electronic and optical properties are investigated. We find that Tetra-CdX single-layers are thermodynamically stable. Their stability decreases as we go down the 6A group in the periodic table, i.e., from X = S to Se, and Te which also means that the electronegativity decreases. All considered novel monolayers are indirect band gap semiconductors. Using the HSE06 functional the electronic band gaps of CdS, CdSe, and CdTe monolayers are predicted to be 3.10 eV, 2.97 eV, and 2.90 eV, respectively. The impact of mechanical strain on the physical properties was studied, which indicates that compressive strain increases the band gap and tensile strain decreases the band gap. The optical properties of the Tetra-CdX monolayers show the ability of these monolayers to absorb visible light. Due to the suitable band gaps and band edge positions of Tetra-CdX, these newly discovered 2D materials are promising for photocatalytic water splitting. |
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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 |
000651904600001 |
Publication Date |
2021-04-30 |
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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 |
4.123 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:178378 |
Serial |
7041 |
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| Permanent link to this record |
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Author |
Baskurt, M.; Nair, R.R.; Peeters, F.M.; Sahin, H. |
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Title |
Ultra-thin structures of manganese fluorides : conversion from manganese dichalcogenides by fluorination |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
23 |
Issue |
17 |
Pages |
10218-10224 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state. |
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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 |
000641719700001 |
Publication Date |
2021-04-15 |
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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 |
4.123 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:178252 |
Serial |
7043 |
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Author |
Sarikurt, S.; Kocabas, T.; Sevik, C. |
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Title |
High-throughput computational screening of 2D materials for thermoelectrics |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
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Volume |
8 |
Issue |
37 |
Pages |
19674-19683 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
High-performance thermoelectric materials are critical in recuperating the thermal losses in various machinery and promising in renewable energy applications. In this respect, the search for novel thermoelectric materials has attracted considerable attention. In particular, low dimensional materials have been proposed as potential candidates due to their unique and controllable thermal and electronic transport properties. The considerable potential of several two-dimensional materials as thermoelectric devices has already been uncovered and many new candidates that merit further research have been suggested. In this regard, we comprehensively investigate the thermoelectric coefficients and electronic fitness function (EFF) of a large family of structurally isotropic and anisotropic two-dimensional layered materials using density functional theory combined with semi-classical Boltzmann transport theory. With this high-throughput screening, we bring to light additional 2D crystals that haven't been previously classified as favorable TE materials. We predict that Pb2Se2, GeS2, As-2, NiS2, Hf2O6, Zr2O6, AsBrS, ISbTe, ISbSe, AsISe, and AsITe are promising isotropic thermoelectric materials due to their considerably high EFF values. In addition to these materials, Hf2Br4, Zr2Br4, Hf2Cl4, Zr2Cl4, Hf2O6, Zr(2)O(6)and Os(2)O(4)exhibit strong anisotropy and possess prominently high EFF values. |
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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 |
000573889000046 |
Publication Date |
2020-08-31 |
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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 |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.9 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 11.9; 2020 IF: 8.867 |
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Call Number |
UA @ admin @ c:irua:193778 |
Serial |
8039 |
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Author |
Jalali, H.; Khoeini, F.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Hydration effects and negative dielectric constant of nano-confined water between cation intercalated MXenes |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
13 |
Issue |
2 |
Pages |
922-929 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Using electrochemical methods a profound enhancement of the capacitance of electric double layer capacitor electrodes was reported when water molecules are strongly confined into the two-dimensional slits of titanium carbide MXene nanosheets [A. Sugahara et al., Nat. Commun., 2019, 10, 850]. We study the effects of hydration on the dielectric properties of nanoconfined water and supercapacitance properties of the cation intercalated MXene. A model for the electric double layer capacitor is constructed where water molecules are strongly confined in two-dimensional slits of MXene. We report an abnormal dielectric constant and polarization of nano-confined water between MXene layers. We found that by decreasing the ionic radius of the intercalated cations and in a critical hydration shell radius the capacitance of the system increases significantly (similar or equal to 200 F g(-1)) which can be interpreted as a negative permittivity. This study builds a bridge between the fundamental understanding of the dielectric properties of nanoconfined water and the capability of using MXene films for supercapacitor technology, and in doing so provides a solid theoretical support for recent experiments. |
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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 |
000610368100035 |
Publication Date |
2020-12-08 |
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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 |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
3 |
Open Access |
Not_Open_Access |
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Notes |
; ; |
Approved |
Most recent IF: 7.367 |
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Call Number |
UA @ admin @ c:irua:176141 |
Serial |
6690 |
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Author |
Nakhaee, M.; Yagmurcukardes, M.; Ketabi, S.A.; Peeters, F.M. |
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Title |
Single-layer structures of a100- and b010-Gallenene : a tight-binding approach |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
21 |
Issue |
28 |
Pages |
15798-15804 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the simplified linear combination of atomic orbitals (LCAO) method in combination with ab initio calculations, we construct a tight-binding (TB) model for two different crystal structures of monolayer gallium: a(100)- and b(010)-Gallenene. The analytical expression for the Hamiltonian and numerical results for the overlap matrix elements between different orbitals of the Ga atoms and for the Slater and Koster (SK) integrals are obtained. We find that the compaction of different structures affects significantly the formation of the orbitals. The results for a(100)-Gallenene can be very well explained with an orthogonal basis set, while for b(010)-Gallenene we have to assume a non-orthogonal basis set in order to construct the TB model. Moreover, the transmission properties of nanoribbons of both monolayers oriented along the AC and ZZ directions are also investigated and it is shown that both AC- and ZZ-b(010)-Gallenene nanoribbons exhibit semiconducting behavior with zero transmission while those of a(100)-Gallenene nanoribbons are metallic. |
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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 |
000476603700057 |
Publication Date |
2019-06-27 |
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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 |
4.123 |
Times cited |
7 |
Open Access |
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Notes |
; This work is supported by the Methusalem program of the Flemish government and the FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M. Y.). M. N. is partially supported by BFO (Uantwerpen). ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:161881 |
Serial |
5427 |
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| Permanent link to this record |
