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Records |
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Author |
Partoens, B. |
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Title |
Spinorbit interactions : hide and seek |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Nature physics |
Abbreviated Journal |
Nat Phys |
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Volume |
10 |
Issue |
|
Pages |
333-334 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
It is commonly believed that solids with spatial inversion symmetry do not display spinorbit effects. However, first-principles calculations now reveal unexpected spin structure for centrosymmetric 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 |
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Editor |
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Language |
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Wos |
000335371200003 |
Publication Date |
2014-04-11 |
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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 |
1745-2473; 1745-2481 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
22.806 |
Times cited |
8 |
Open Access |
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|
Notes |
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Approved |
Most recent IF: 22.806; 2014 IF: 20.147 |
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Call Number |
UA @ lucian @ c:irua:141068 |
Serial |
4608 |
Permanent link to this record |
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Author |
Park, K.; De Beule, C.; Partoens, B. |
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Title |
The ageing effect in topological insulators : evolution of the surface electronic structure of Bi2Se3 upon K adsorption |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
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Volume |
15 |
Issue |
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Pages |
113031-16 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Topological insulators (TIs) have attracted a lot of interest in recent years due to their topologically protected surface states, as well as exotic proximity-induced phenomena and device applications for TI heterostructures. Since the first experimental studies of TIs, angle-resolved photoemission spectra (ARPES) showed that the electronic structure of the topological surface states significantly changes as a function of time after cleavage. The origin and underlying mechanism of this ageing effect are still under debate, despite its importance. Here we investigate the evolution of the surface Dirac cone for Bi2Se3 films upon asymmetric potassium (K) adsorption, using density-functional theory and a tight-binding model. We find that the K adatoms induce short-ranged downward band bending within 2-3 nm from the surface, due to charge transfer from the adatoms to the TI. These findings are in contrast to earlier proposals in the literature, that propose a long-ranged downward band bending up to 15 nm from the surface. Furthermore, as the charge transfer increases, we find that a new Dirac cone, localized slightly deeper into the TI than the original one, appears at the K-adsorbed surface, originating from strong Rashba-split conduction-band states. Our results suggest possible reinterpretations of experiments because the new Dirac cone might have been observed in ARPES measurements instead of the original one that appears immediately after cleavage. Our findings are consistent with ARPES data and provide insight into building TI-heterostructure devices by varying the band-bending potential or film thickness. |
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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 |
Bristol |
Editor |
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Language |
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Wos |
000326876100006 |
Publication Date |
2013-11-13 |
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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 |
1367-2630; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.786 |
Times cited |
45 |
Open Access |
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Notes |
; KP was supported by National Science Foundation grant numbers DMR-0804665 and DMR-1206354 and SDSC Trestles under DMR060009N. CDB was supported by the Research Foundation Flanders (FWO). ; |
Approved |
Most recent IF: 3.786; 2013 IF: 3.671 |
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Call Number |
UA @ lucian @ c:irua:112707 |
Serial |
84 |
Permanent link to this record |
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Author |
Parizel, P.M.; Corthouts, B.; Snoeckx, A.; de Backer, J.; de Backer, W. |
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Title |
Klinische semiologie en radiologie |
Type |
H3 Book chapter |
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Year |
2007 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
133-146 |
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Keywords |
H3 Book chapter; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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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 |
Acco |
Place of Publication |
Leuven |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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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 |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:63801 |
Serial |
1765 |
Permanent link to this record |
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Author |
Papp, G.; Vasilopoulos, P.; Peeters, F.M. |
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Title |
Spin polarization in a two-dimensional electron gas modulated periodically by ferromagnetic and Schottky metal stripes |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
72 |
Issue |
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Pages |
115315,1-6 |
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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 |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000232229100096 |
Publication Date |
2005-09-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
51 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
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Call Number |
UA @ lucian @ c:irua:69415 |
Serial |
3095 |
Permanent link to this record |
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Author |
Papp, G.; Peeters, F.M. |
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Title |
Comment on “Tunable spin-injection and magnetoconductance in a novel 2DEG-ferromagnet structure” [phys. stat. sol. (b) 235, No. 1, 157-161 (2003)] |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
241 |
Issue |
1 |
Pages |
222-223 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We point out that the predicted strong spin-injection effect by Jiang and Jalil [phys. stat. sol. (b) 235, 157 (2003)] for a double magnetic barrier structure is based on a wrong calculation of the transmission probability. We corrected the result and found no significant spin-injection. |
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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 |
Berlin |
Editor |
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Language |
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Wos |
000188585200028 |
Publication Date |
2003-12-29 |
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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 |
0370-1972;1521-3951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.674 |
Times cited |
11 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.674; 2004 IF: 0.982 |
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Call Number |
UA @ lucian @ c:irua:103257 |
Serial |
413 |
Permanent link to this record |
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Author |
Papp, G.; Peeters, F.M. |
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Title |
Giant magnetoresistance in a two-dimensional electron gas modulated by magnetic barriers |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
16 |
Issue |
46 |
Pages |
8275-8283 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The temperature-dependent giant magnetoresistance effect is investigated in a magnetically modulated two-dimensional electron gas, which can be realized by depositing two parallel ferromagnets on the top and bottom of a heterostructure. The effective potential for electrons arising for parallel magnetization allows the electrons to resonantly tunnel through the magnetic barriers, while this is excluded in the anti-parallel situation. Such a discrepancy results in a giant magnetoresistance ratio (MRR), which can be up to 10(31)%. The MRR shows a strong dependence on temperature, but our study indicates that for realistic parameters for a GaAs heterostructure the effect can be as high as 10(4)% at 4 K. |
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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 |
London |
Editor |
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Language |
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Wos |
000225706000017 |
Publication Date |
2004-11-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
69 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.649; 2004 IF: 2.049 |
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Call Number |
UA @ lucian @ c:irua:103718 |
Serial |
1338 |
Permanent link to this record |
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Author |
Papp, G.; Peeters, F.M. |
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Title |
Magneto-ballistic transport through micro-structured junctions on a curved two-dimensional electron gas |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
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Volume |
149 |
Issue |
19/20 |
Pages |
778-780 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate theoretically the ballistic transport in a two-dimensional electron gas, which is rolled up as a tube and is micro-structured into a Hall bar. A uniform magnetic field applied to such a curved surface results in a non-uniform perpendicular magnetic field. The bend resistances become asymmetric with respect to the orientation of the magnetic field due to the varying magnetic field along the junction. The resistance asymmetry is strongly affected by corrugation due to the varying mobility along different crystallographic directions. We compare our results with a recent transport measurement. |
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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 |
000266149900011 |
Publication Date |
2009-03-07 |
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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 |
0038-1098; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.554 |
Times cited |
1 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.554; 2009 IF: 1.837 |
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Call Number |
UA @ lucian @ c:irua:77580 |
Serial |
1897 |
Permanent link to this record |
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Author |
Papp, G.; Peeters, F.M. |
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Title |
Magneto conductance for tunnelling through double magnetic barriers |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
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Volume |
25 |
Issue |
4 |
Pages |
339-346 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The temperature-dependent magnetoresistance effect is investigated in a magnetically modulated two-dimensional (21)) electron gas (2DEG) which can be realized by depositing two parallel ferromagnets on top of a 2DEG electron gas. In the resonant tunnelling regime the transmission for the parallel and antiparallel magnetization configurations shows a quite distinct dependence on the longitudinal wave vector of the incident electrons. This leads to a very large magneto resistance ratio with a strong temperature dependence. (C) 2004 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000226187900002 |
Publication Date |
2004-09-30 |
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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 |
1386-9477; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.221 |
Times cited |
25 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.221; 2005 IF: 0.946 |
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Call Number |
UA @ lucian @ c:irua:99308 |
Serial |
1898 |
Permanent link to this record |
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Author |
Papp, G.; Peeters, F.M. |
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Title |
Magnetoresistance in a hybrid ferromagnetic/semiconductor device |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
107 |
Issue |
6 |
Pages |
063718,1-063718,4 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ballistic transport of a two-dimensional electron gas (2DEG) in a rectangle shaped wire, subjected to a local nonhomogeneous magnetic field that results from an in-plane magnetized ferromagnetic (FM) strip deposited above the 2DEG, is investigated theoretically. We found a positive magnetoresistance (MR), which exhibits hysteresis behavior with respect to the direction of the magnetic field sweep, in agreement with a recent experiment. This positive MR can be tuned by applying a gate voltage to the FM strip. |
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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 |
000276210800063 |
Publication Date |
2010-04-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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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 |
|
Impact Factor |
2.068 |
Times cited |
10 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 2.068; 2010 IF: 2.079 |
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Call Number |
UA @ lucian @ c:irua:82281 |
Serial |
1927 |
Permanent link to this record |
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Author |
Papp, G.; Peeters, F.M. |
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Title |
Resistance maps for a submicron Hall electrosensor in the diffusive regime |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
101 |
Issue |
11 |
Pages |
113717,1-6 |
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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 |
000247306000084 |
Publication Date |
2007-06-16 |
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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 |
0021-8979; |
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 |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2007 IF: 2.171 |
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Call Number |
UA @ lucian @ c:irua:69645 |
Serial |
2879 |
Permanent link to this record |
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Author |
Papp, G.; Peeters, F.M. |
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Title |
Resistance maps from local probing of a ballistic mesoscopic Hall bar |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
101 |
Issue |
6 |
Pages |
063715,1-4 |
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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 |
000245317700086 |
Publication Date |
2007-03-30 |
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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 |
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 |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2007 IF: 2.171 |
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Call Number |
UA @ lucian @ c:irua:64299 |
Serial |
2880 |
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 |
|
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 |
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 |
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Volume |
79 |
Issue |
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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 |
|
Impact Factor |
3.411 |
Times cited |
104 |
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:37313 |
Serial |
3090 |
Permanent link to this record |
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Author |
Papp, G.; Peeters, F.M. |
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Title |
Strong wave-vector filtering and nearly 100% spin polarization through resonant tunneling antisymmetrical magnetic structure (vol 81, pg 691, 2002) |
Type |
L1 Letter to the editor |
|
Year |
2003 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
82 |
Issue |
20 |
Pages |
3570-3570 |
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Keywords |
L1 Letter to the editor; 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 |
000182823300065 |
Publication Date |
2003-05-15 |
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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 |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.411 |
Times cited |
21 |
Open Access |
|
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Notes |
|
Approved |
Most recent IF: 3.411; 2003 IF: 4.049 |
|
Call Number |
UA @ lucian @ c:irua:103295 |
Serial |
3185 |
Permanent link to this record |
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Author |
Papp, G.; Peeters, F.M. |
|
Title |
Tunable giant magnetoresistance with magnetic barriers |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
Volume |
100 |
Issue |
4 |
Pages |
043707,1-4 |
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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 |
000240236800056 |
Publication Date |
2006-09-11 |
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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 |
|
Impact Factor |
2.068 |
Times cited |
49 |
Open Access |
|
|
Notes |
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Approved |
Most recent IF: 2.068; 2006 IF: 2.316 |
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Call Number |
UA @ lucian @ c:irua:60812 |
Serial |
3742 |
Permanent link to this record |
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|
Author |
Papp, G.; Peeters, F.M. |
|
Title |
Tunneling through a combined magnetic-potential barrier |
Type |
A1 Journal article |
|
Year |
2001 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
|
Volume |
225 |
Issue |
|
Pages |
433-441 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0370-1972 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.674 |
Times cited |
|
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.674; 2001 IF: 0.873 |
|
Call Number |
UA @ lucian @ c:irua:37309 |
Serial |
3764 |
Permanent link to this record |
|
|
|
|
Author |
Papp, G.; Borza, S.; Peeters, F.M. |
|
Title |
Spin transport in a Mn-doped ZnSe asymmetric tunnel structure |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
Volume |
97 |
Issue |
11 |
Pages |
113901-113905 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Spin-dependent tunneling of electrons in a diluted magnetic semiconductor ZnSe/Zn1-xMnxSe/Zn1-yMnySe/ZnSe/Zn1-xMnxSe/ZnSe heterostructure is investigated theoretically in the presence of parallel magnetic and electric fields, but our modeling is appropriate for any dilute magnetic II-VI semiconductor system. In the studied asymmetric system the transmission of electrons and the degree of spin polarization depend on the strength of the magnetic and electric fields and on the direction of the applied bias. For suitable magnetic fields, the output current of the system exhibits a nearly 100% spin polarization and the device can be used as a spin filter. (C) 2005 American Institute of Physics. |
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Address |
|
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Corporate Author |
|
Thesis |
|
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
Language |
|
Wos |
000229804700072 |
Publication Date |
2005-05-20 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0021-8979; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.068 |
Times cited |
26 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.068; 2005 IF: 2.498 |
|
Call Number |
UA @ lucian @ c:irua:102728 |
Serial |
3102 |
Permanent link to this record |
|
|
|
|
Author |
Papp, G.; Borza, S.; Peeters, F.M. |
|
Title |
Spin transport through a ZnSe-based diluted magnetic semiconductor resonant tunneling structure in the presence of electric and magnetic fields |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Physica status solidi B: basic solid state physics |
Abbreviated Journal |
Phys Status Solidi B |
|
Volume |
243 |
Issue |
8 |
Pages |
1956-1962 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000239100800035 |
Publication Date |
2006-06-01 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0370-1972;1521-3951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.674 |
Times cited |
10 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.674; 2006 IF: 0.967 |
|
Call Number |
UA @ lucian @ c:irua:60563 |
Serial |
3103 |
Permanent link to this record |
|
|
|
|
Author |
Pant, A.; Torun, E.; Chen, B.; Bhat, S.; Fan, X.; Wu, K.; Wright, D.P.; Peeters, F.M.; Soignard, E.; Sahin, H.; Tongay, S. |
|
Title |
Strong dichroic emission in the pseudo one dimensional material ZrS3 |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
Volume |
8 |
Issue |
8 |
Pages |
16259-16265 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
Abstract |
Zirconium trisulphide (ZrS3), a member of the layered transition metal trichalcogenides (TMTCs) family, has been studied by angle-resolved photoluminescence spectroscopy (ARPLS). The synthesized ZrS3 layers possess a pseudo one-dimensional nature where each layer consists of ZrS3 chains extending along the b-lattice direction. Our results show that the optical properties of few-layered ZrS3 are highly anisotropic as evidenced by large PL intensity variation with the polarization direction. Light is efficiently absorbed when the E-field is polarized along the chain (b-axis), but the field is greatly attenuated and absorption is reduced when it is polarized vertical to the 1D-like chains as the wavelength of the exciting light is much longer than the width of each 1D chain. The observed PL variation with polarization is similar to that of conventional 1D materials, i.e., nanowires, and nanotubes, except for the fact that here the 1D chains interact with each other giving rise to a unique linear dichroism response that falls between the 2D (planar) and 1D (chain) limit. These results not only mark the very first demonstration of PL polarization anisotropy in 2D systems, but also provide novel insight into how the interaction between adjacent 1D-like chains and the 2D nature of each layer influences the overall optical anisotropy of pseudo-1D materials. Results are anticipated to have an impact on optical technologies such as polarized detectors, near-field imaging, communication systems, and bio-applications relying on the generation and detection of polarized light. |
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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 |
|
|
Language |
|
Wos |
000384531600018 |
Publication Date |
2016-08-09 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
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 |
54 |
Open Access |
|
|
Notes |
; S. Tongay gratefully acknowledges support from NSF DMR-1552220. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS is supported by a FWO postdoctoral fellowship. ; |
Approved |
Most recent IF: 7.367 |
|
Call Number |
UA @ lucian @ c:irua:144656 |
Serial |
4116 |
Permanent link to this record |
|
|
|
|
Author |
Pandey, T.; Peeters, F.M.; Milošević, M.V. |
|
Title |
Pivotal role of magnetic ordering and strain in lattice thermal conductivity of chromium-trihalide monolayers |
Type |
A1 Journal article |
|
Year |
2022 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
|
Volume |
9 |
Issue |
1 |
Pages |
015034 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Understanding the coupling between spin and phonons is critical for controlling the lattice thermal conductivity (kappa ( l )) in magnetic materials, as we demonstrate here for CrX3 (X = Br and I) monolayers. We show that these compounds exhibit large spin-phonon coupling (SPC), dominated by out-of-plane vibrations of Cr atoms, resulting in significantly different phonon dispersions in ferromagnetic (FM) and paramagnetic (PM) phases. Lattice thermal conductivity calculations provide additional evidence for strong SPC, where particularly large kappa ( l ) is found for the FM phase. Most strikingly, PM and FM phases exhibit radically different behavior with tensile strain, where kappa ( l ) increases with strain for the PM phase, and strongly decreases for the FM phase-as we explain through analysis of phonon lifetimes and scattering rates. Taken all together, we uncover the high significance of SPC on the phonon transport in CrX3 monolayers, a result extendable to other 2D magnetic materials, that will be useful in further design of thermal spin devices. |
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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 |
|
|
Language |
|
Wos |
000735170300001 |
Publication Date |
2021-12-13 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
5.5 |
Times cited |
2 |
Open Access |
Not_Open_Access |
|
Notes |
|
Approved |
Most recent IF: 5.5 |
|
Call Number |
UA @ admin @ c:irua:184642 |
Serial |
7010 |
Permanent link to this record |
|
|
|
|
Author |
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) |
|
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 |
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Wos |
001041124900001 |
Publication Date |
2023-07-26 |
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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 |
|
Series Issue |
|
Edition |
|
|
ISSN |
2050-7526; 2050-7534 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
Impact Factor |
6.4 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
Notes |
|
Approved |
Most recent IF: 6.4; 2023 IF: 5.256 |
|
Call Number |
UA @ admin @ c:irua:198296 |
Serial |
8821 |
Permanent link to this record |
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Author |
Pandey, T.; Du, M.-H.; Parker, D.S.; Lindsay, L. |
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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. |
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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 |
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Wos |
000876484300002 |
Publication Date |
2022-10-10 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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Series Volume |
|
Series Issue |
|
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 |
Pandey, T.; Covaci, L.; Peeters, F.M. |
|
Title |
Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
Volume |
171 |
Issue |
|
Pages |
551-559 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved. |
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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 |
|
|
Language |
|
Wos |
000598371500058 |
Publication Date |
2020-09-17 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
6.337 |
Times cited |
15 |
Open Access |
OpenAccess |
|
Notes |
; The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ; |
Approved |
Most recent IF: 6.337 |
|
Call Number |
UA @ admin @ c:irua:175014 |
Serial |
6700 |
Permanent link to this record |
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|
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Author |
Pandey, T.; Covaci, L.; Milošević, M.V.; Peeters, F.M. |
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Title |
Flexoelectricity and transport properties of phosphorene nanoribbons under mechanical bending |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
Volume |
103 |
Issue |
23 |
Pages |
235406 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
We examine from first principles the flexoelectric properties of phosphorene nanoribbons under mechanical bending along armchair and zigzag directions. In both cases we find that the radial polarization depends linearly on the strain gradient. The flexoelectricity along the armchair direction is over 40% larger than along the zigzag direction. The obtained flexoelectric coefficients of phosphorene are four orders of magnitude larger than those of graphene and comparable to transition metal dichalcogenides. Analysis of charge density shows that the flexoelectricity mainly arises from the pz orbitals of phosphorus atoms. The electron mobilities in bent phosphorene can be enhanced by over 60% along the armchair direction, which is significantly higher than previous reports of mobility tuned by uniaxial strain. Our results indicate phosphorene is a candidate for a two-dimensional material applicable in flexible-electronic devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
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Editor |
|
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Language |
|
Wos |
000657129800006 |
Publication Date |
2021-06-02 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
12 |
Open Access |
Not_Open_Access |
|
Notes |
|
Approved |
Most recent IF: 3.836 |
|
Call Number |
UA @ admin @ c:irua:179109 |
Serial |
6996 |
Permanent link to this record |
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|
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Author |
Palacios, J.J.; Peeters, F.M.; Baelus, B.J. |
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Title |
An effective lowest Landau level treatment of demagnetization in superconducting mesoscopic disks |
Type |
A1 Journal article |
|
Year |
2001 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
64 |
Issue |
|
Pages |
134514 |
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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 |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000171426700097 |
Publication Date |
2002-07-27 |
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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 |
|
Series Issue |
|
Edition |
|
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2001 IF: NA |
|
Call Number |
UA @ lucian @ c:irua:37283 |
Serial |
852 |
Permanent link to this record |
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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 |
|
|
Volume |
56 |
Issue |
6s:[1] |
Pages |
06gg05 |
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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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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 |
000401059800003 |
Publication Date |
2017-05-08 |
|
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0021-4922; 1347-4065 |
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:193783 |
Serial |
7747 |
Permanent link to this record |
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Author |
Ozdemir, I.; Arkin, H.; Milošević, M.V.; V. Barth, J.; Aktuerk, E. |
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Title |
Exploring the adsorption mechanisms of neurotransmitter and amino acid on Ti3C2-MXene monolayer : insights from DFT calculations |
Type |
A1 Journal article |
|
Year |
2024 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
|
|
Volume |
46 |
Issue |
|
Pages |
104169-9 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
In this study, we conducted a systematic density functional theory (DFT) investigation of the interaction between Ti3C2-MXene monolayer and biological molecules dopamine (DA) and serine (Ser) as neurotransmitter and amino acid, respectively. Our calculations show good agreement with previous literature findings for the optimized Ti3C2 monolayer. We found that DA and Ser molecules bind to the Ti3C2 surface with adsorption energies of -2.244 eV and -3.960 eV, respectively. The adsorption of Ser resulted in the dissociation of one H atom. Electronic density of states analyses revealed little changes in the electronic properties of the Ti3C2-MXene monolayer upon adsorption of the biomolecules. We further investigated the interaction of DA and Ser with Ti3C2 monolayers featuring surface -termination with OH functional group, and Ti -vacancy. Our calculations indicate that the adsorption energies significantly decrease in the presence of surface termination, with adsorption energies of -0.097 eV and -0.330 eV for DA and Ser, respectively. Adsorption energies on the Ti -vacancy surface, on the other hand, are calculated to be -3.584 eV and -3.856 eV for DA and Ser, respectively. Our results provide insights into the adsorption behavior of biological molecules on Ti3C2-MXene, demonstrating the potential of this material for biosensing and other biomedical applications. These findings highlight the importance of surface modifications in the development of functional materials and devices based on Ti3C2-MXene, and pave the way for future investigations into the use of 2D materials for biomedical 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 |
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Wos |
001206950300001 |
Publication Date |
2024-03-08 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2468-0230 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
6.2 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 6.2; 2024 IF: NA |
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Call Number |
UA @ admin @ c:irua:205977 |
Serial |
9150 |
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Author |
Ozcan, M.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Structural, electronic and vibrational properties of ultra-thin octahedrally coordinated structure of EuO2 |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Magnetism And Magnetic Materials |
Abbreviated Journal |
J Magn Magn Mater |
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Volume |
493 |
Issue |
493 |
Pages |
165668 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Novel stable ultra-thin phases of europium oxide are investigated by means of state-of-the-art first principles calculations. Total energy calculations show that single layers of EuO2 and Eu(OH)(2) can be stabilized in an octahedrally coordinated (1T) atomic structure. However, phonon calculations reveal that although both structures are energetically feasible, only the 1T-EuO2 phase has dynamical stability. The phonon spectrum of 1T-EuO2 displays three Raman active modes; a non-degenerate out-of-plane A(1g) mode at 353.5 cm(-1) and two doubly-degenerate in-plane E-g modes at 304.3 cm(-1). Furthermore, magnetic ground state and electronic band dispersion calculations show that the single layer EuO2 is a metal with net magnetic moment of 5(mu B) per unitcell resulting in a half-metallic ferrimagnetic behavior. Moreover, robustness of the half-metallic ferrimagnetic characteristics of EuO2 is confirmed by the application of electric field and charging. Single layer 1T-EuO2, with its stable ultra-thin structure and half-metallic ferrimagnetic feature, is a promising novel material for nanoscale electronic and spintronic applications. |
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Publisher |
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Place of Publication |
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Wos |
000486397800003 |
Publication Date |
2019-08-03 |
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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 |
0304-8853 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS acknowledges financial support from the TUBITAK under the project number 117F095. MY is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.63 |
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Call Number |
UA @ admin @ c:irua:162755 |
Serial |
6323 |
Permanent link to this record |
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Author |
Ozbal, G.; Senger, R.T.; Sevik, C.; Sevincli, H. |
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Title |
Ballistic thermoelectric properties of monolayer semiconducting transition metal dichalcogenides and oxides |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
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Volume |
100 |
Issue |
8 |
Pages |
085415 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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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Wos |
000480389100007 |
Publication Date |
2019-08-12 |
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Series Editor |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:193773 |
Serial |
7549 |
Permanent link to this record |
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Author |
Ozaydin, H.D.; Sahin, H.; Senger, R.T.; Peeters, F.M. |
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Title |
Formation and diffusion characteristics of Pt clusters on Graphene, 1H-MoS2 and 1T-TaS2 |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Annalen der Physik |
Abbreviated Journal |
Ann Phys-Berlin |
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Volume |
526 |
Issue |
9-10 |
Pages |
423-429 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Many experiments have revealed that the surfaces of graphene and graphene-like structures can play an active role as a host surface for clusterization of transition metal atoms. Motivated by these observations, we investigate theoretically the adsorption, diffusion and magnetic properties of Pt clusters on three different two-dimensional atomic crystals using first principles density functional theory. We found that monolayers of graphene, molybdenum disulfide (1H-MoS2) and tantalum disulfide (1T-TaS2) provide different nucleation characteristics for Pt cluster formation. At low temperatures, while the bridge site is the most favorable site where the growth of a Pt cluster starts on graphene, top-Mo and top-Ta sites are preferred on 1H-MoS2 and 1T-TaS2, respectively. Ground state structures and magnetic properties of Pt-n clusters (n= 2,3,4) on three different monolayer crystal structures are obtained. We found that the formation of Pt-2 dimer and a triangle-shaped Pt-3 cluster perpendicular to the surface are favored over the three different surfaces. While bent rhombus shaped Pt-4 is formed on graphene, the formation of tetrahedral shaped clusters are more favorable on 1H-MoS2 and 1T-TaS2. Our study of the formation of Pt-n clusters on three different monolayers provides a gateway for further exploration of nanocluster formations on various surfaces. |
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Corporate Author |
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Thesis |
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Place of Publication |
Leipzig |
Editor |
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Language |
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Wos |
000343873700015 |
Publication Date |
2014-06-16 |
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Series Editor |
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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 |
0003-3804; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.039 |
Times cited |
10 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.039; 2014 IF: 3.048 |
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Call Number |
UA @ lucian @ c:irua:121180 |
Serial |
1247 |
Permanent link to this record |