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Records |
Links |
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Author |
Tahir, M.; Vasilopoulos, P.; Peeters, F.M. |
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Title |
Quantum magnetotransport properties of a MoS2 monolayer |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
035406 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study transport properties of a MoS2 monolayer in the presence of a perpendicular magnetic field B. We derive and discuss its band structure and take into account spin and valley Zeeman effects. Compared to a conventional two-dimensional electron gas, these effects lead to new quantum Hall plateaus and new peaks in the longitudinal resistivity as functions of the magnetic field. The field B leads to a significant enhancement of the spin splitting in the conduction band, to a beating of the Shubnikov-de Haas (SdH) oscillations in the low-field regime, and to their splitting in the high-field regime. The Zeeman fields suppress significantly the beating of the SdH oscillations in the low-field regime and strongly enhance their splitting at high fields. The spin and valley polarizations show a similar beating pattern at low fields and are clearly separated at high fields in which they attain a value higher than 90%. |
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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 |
000367663500003 |
Publication Date  |
2016-01-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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 |
42 |
Open Access |
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Notes |
; This work was supported by the Canadian NSERC Grant No. OGP0121756 (M.T., P.V.) and by the Flemish Science Foundation (FWO-Vl) (F.M.P.). ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:131093 |
Serial |
4233 |
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| Permanent link to this record |
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Author |
Croitoru, M.D.; Shanenko, A.A.; Vagov, A.; Vasenko, A.S.; Milošević, M.V.; Axt, V.M.; Peeters, F.M. |
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Title |
Influence of disorder on superconducting correlations in nanoparticles |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of superconductivity and novel magnetism |
Abbreviated Journal |
J Supercond Nov Magn |
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| |
Volume |
29 |
Issue |
29 |
Pages |
605-609 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate how the interplay of quantum confinement and level broadening caused by disorder affects superconducting correlations in ultra-small metallic grains. We use the electron-phonon interaction-induced electron mass renormalization and the reduced static-path approximation of the BCS formalism to calculate the critical temperature as a function of the grain size. We show how the strong electron-impurity scattering additionally smears the peak structure in the electronic density of states of a metallic grain and imposes additional limits on the critical temperature under strong quantum confinement. |
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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 |
000371089500013 |
Publication Date |
2016-01-08 |
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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 |
1557-1939 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.18 |
Times cited |
7 |
Open Access |
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Notes |
; This work was supported by the Belgian Science Policy (BELSPO Back to Belgium Grant), the Flemish Science Foundation (FWO-Vl), the Methusalem Foundation of the Flemish Government, TOPBOF-UA, and the bilateral project CNPq-FWO-Vl. ; |
Approved |
Most recent IF: 1.18 |
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| |
Call Number |
UA @ lucian @ c:irua:132286 |
Serial |
4195 |
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Author |
Cai, H.; Kang, J.; Sahin, H.; Chen, B.; Suslu, A.; Wu, K.; Peeters, F.; Meng, X.; Tongay, S. |
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Title |
Exciton pumping across type-I gallium chalcogenide heterojunctions |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
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| |
Volume |
27 |
Issue |
27 |
Pages |
065203 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Quasi-two-dimensional gallium chalcogenide heterostructures are created by transferring exfoliated few-layer GaSe onto bulk GaTe sheets. Luminescence spectroscopy measurements reveal that the light emission from underlying GaTe layers drastically increases on heterojunction regions where GaSe layers make contact with the GaTe. Density functional theory (DFT) and band offset calculations show that conduction band minimum (CBM) (valance band maximum (VBM)) values of GaSe are higher (lower) in energy compared to GaTe, forming type-I band alignment at the interface. Consequently, GaSe layers provide photo-excited electrons and holes to GaTe sheets through relatively large built-in potential at the interface, increasing overall exciton population and light emission from GaTe. Observed results are not specific to the GaSe/GaTe system but observed on GaS/GaSe heterolayers with type-I band alignment. Observed experimental findings and theoretical studies provide unique insights into interface effects across dissimilar gallium chalcogenides and offer new ways to boost optical performance by simple epitaxial coating. |
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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 |
000368897100008 |
Publication Date |
2016-01-13 |
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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 |
0957-4484 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.44 |
Times cited |
15 |
Open Access |
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Notes |
; This work was supported by the Arizona State University seeding program, the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus-short Marie Curie Fellowship. We acknowledge the use of the John M Cowley Center for High Resolution Electron Microscopy at Arizona State University. The authors thank Anupum Pant for useful discussions. We gratefully acknowledge the use of the facilities at the LeRoy Eyring Center for Solid State Science at Arizona State University. S Tongay acknowledges support from DMR-1552220. ; |
Approved |
Most recent IF: 3.44 |
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| |
Call Number |
UA @ lucian @ c:irua:131570 |
Serial |
4179 |
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Author |
Agarwal, T.; Sorée, B.; Radu, I.; Raghavan, P.; Fiori, G.; Iannaccone, G.; Thean, A.; Heyns, M.; Dehaene, W. |
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Title |
Comparison of short-channel effects in monolayer MoS2 based junctionless and inversion-mode field-effect transistors |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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| |
Volume |
108 |
Issue |
108 |
Pages |
023506 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Conventional junctionless (JL) multi/gate (MuG) field-effect transistors (FETs) require extremely scaled channels to deliver high on-state current with low short-channel effect related leakage. In this letter, using ultra-thin 2D materials (e.g., monolayer MoS2), we present comparison of short-channel effects in JL, and inversion-mode (IM) FETs. We show that JL FETs exhibit better sub-threshold slope (S.S.) and drain-induced-barrier-lowering (DIBL) in comparison to IM FETs due to reduced peak electric field at the junctions. But, threshold voltage (VT) roll-off with channel length downscaling is found to be significantly higher in JL FETs than IM FETs, due to higher source/drain controlled charges (dE/dx) in the channel. Further, we show that although VT roll-off in JL FETs improves by increasing the gate control, i.e., by scaling the oxide, or channel thickness, the sensitivity of threshold voltage on structural parameters is found out to be high. (C) 2016 AIP Publishing LLC. |
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Address |
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Corporate Author |
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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 |
000370258400056 |
Publication Date |
2016-01-16 |
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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 |
0003-6951; 1077-3118 |
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 |
13 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.411 |
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Call Number |
UA @ lucian @ c:irua:132318 |
Serial |
4152 |
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Author |
Yang, S.; Kang, J.; Yue, Q.; Coey, J.M.D.; Jiang, C. |
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Title |
Defect-modulated transistors and gas-enhanced photodetectors on ReS2 nanosheets |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Advanced Materials Interfaces |
Abbreviated Journal |
Adv Mater Interfaces |
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Volume |
3 |
Issue |
3 |
Pages |
1500707 |
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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 |
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Editor |
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Language |
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Wos |
000373149400011 |
Publication Date |
2016-01-18 |
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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 |
2196-7350; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.279 |
Times cited |
22 |
Open Access |
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Notes |
; This work was supported by the National Natural Science Foundations of China (NSFC) under Grant No.51331001. The authors thank S. Tongay for giving them the ReS<INF>2</INF> crystals. ; |
Approved |
Most recent IF: 4.279 |
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| |
Call Number |
UA @ lucian @ c:irua:133232 |
Serial |
4159 |
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Author |
Hawrylak, P.; Peeters, F.; Ensslin, K. |
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Title |
Carbononics : integrating electronics, photonics and spintronics with graphene quantum dots Preface |
Type |
Editorial |
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Year |
2016 |
Publication |
Physica status solidi: rapid research letters |
Abbreviated Journal |
Phys Status Solidi-R |
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Volume |
10 |
Issue |
10 |
Pages |
11-12 |
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Keywords |
Editorial; 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 |
Wiley-v c h verlag gmbh |
Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000368814500002 |
Publication Date |
2016-01-20 |
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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 |
1862-6254 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.032 |
Times cited |
7 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.032 |
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Call Number |
UA @ lucian @ c:irua:131600 |
Serial |
4146 |
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Author |
Cabral, L.R.E.; de Aquino, B.R.C.H.T.; de Souza Silva, C.C.; Milošević, M.V.; Peeters, F.M. |
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Title |
Two-shell vortex and antivortex dynamics in a Corbino superconducting disk |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
93 |
Issue |
93 |
Pages |
014515 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We examine theoretically the dynamics of two vortex shells in pinning-free superconducting thin disks in the Corbino geometry. In the first considered case, the inner shell is composed of vortices and the outer one of antivortices, corresponding to a state induced by the stray field of an off-plane magnetic dipole placed on top of the superconductor. In the second considered case, both shells comprise vortices induced by a homogeneous external field. We derive the equation of motion for each shell within the Bardeen-Stephen model and study the dynamics analytically by assuming both shells are rigid and commensurate. In both cases, two distinct regimes for vortex shell motion are identified: For low applied currents the entire configuration rotates rigidly, while above a threshold current the shells decouple from each other and rotate at different angular velocities. Analytical expressions for the decoupling current, the recombination time in the decoupled phases, as well as the voltage-current characteristics are presented. Our analytical results are in excellent agreement with numerical molecular dynamics simulations of the full many-vortex problem. |
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Corporate Author |
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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 |
000368481600003 |
Publication Date |
2016-01-25 |
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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 |
7 |
Open Access |
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Notes |
; This work was supported by the Brazilian Science Agencies CAPES, CNPq, and FACEPE under Grants No. APQ-1381-1.05/12, No. APQ 2017-1.05/12, and No. APQ-0598/1.05-08 and by EU-COST Action No. MP1201 and the Research Foundation-Flanders (FWO). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:131541 |
Serial |
4270 |
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Author |
Verreck, D.; Verhulst, A.S.; Van de Put, M.L.; Sorée, B.; Collaert, N.; Mocuta, A.; Thean, A.; Groeseneken, G. |
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Title |
Uniform strain in heterostructure tunnel field-effect transistors |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
IEEE electron device letters |
Abbreviated Journal |
Ieee Electr Device L |
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Volume |
37 |
Issue |
37 |
Pages |
337-340 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Strain can strongly impact the performance of III-V tunnel field-effect transistors (TFETs). However, previous studies on homostructure TFETs have found an increase in ON-current to be accompanied with a degradation of subthreshold swing. We perform 30-band quantum mechanical simulations of staggered heterostructure p-n-i-n TFETs submitted to uniaxial and biaxial uniform stress and find the origin of the subthreshold degradation to be a reduction of the density of states in the strained case. We apply an alternative configuration including a lowly doped pocket in the source, which allows to take full benefit of the strain-induced increase in ON-current. |
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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 |
000372372100026 |
Publication Date |
2016-01-27 |
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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 |
0741-3106 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.048 |
Times cited |
17 |
Open Access |
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Notes |
; This work was supported by the imec Industrial Affiliation Program. The work of D. Verreck was supported by the Agency for Innovation by Science and Technology in Flanders. The review of this letter was arranged by Editor Z. Chen. ; |
Approved |
Most recent IF: 3.048 |
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Call Number |
UA @ lucian @ c:irua:133207 |
Serial |
4271 |
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Author |
Abdullah, H.M.; Zarenia, M.; Bahlouli, H.; Peeters, F.M.; Van Duppen, B. |
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Title |
Gate tunable layer selectivity of transport in bilayer graphene nanostructures |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Europhysics letters |
Abbreviated Journal |
Epl-Europhys Lett |
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Volume |
113 |
Issue |
113 |
Pages |
17006 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Recently it was found that bilayer graphene may exhibit regions with and without van der Waals coupling between the two layers. We show that such structures can exhibit a strong layer selectivity when current flows through the coupled region and that this selectivity can be tuned by means of electrostatic gating. Analysing how this effect depends on the type of bilayer stacking, the potential on the gates and the smoothness of the boundary between the coupled and decoupled regions, we show that nearly perfect layer selectivity is achievable in these systems. This effect can be further used to realise a tunable layer switch. |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000371479500024 |
Publication Date |
2016-01-28 |
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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 |
0295-5075 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.957 |
Times cited |
15 |
Open Access |
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Notes |
HMA and HB acknowledge the support of the Saudi Center for Theoretical Physics (SCTP) for their generous support and the support of King Fahd University of Petroleum and Minerals under physics research group projects RG1306-1 and RG01306-2. This work is supported by the Flemish Science Foundation (FWO-Vl) by a PhD grant (BVD) and a post-doctoral fellowship (MZ). |
Approved |
Most recent IF: 1.957 |
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Call Number |
c:irua:131909 c:irua:131909 |
Serial |
4037 |
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Author |
Fernández Becerra, V.; Sardella, E.; Peeters, F.M.; Milošević, M.V. |
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Title |
Vortical versus skyrmionic states in mesoscopic p-wave superconductors |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
014518 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the superconducting states that arise as a consequence of mesoscopic confinement and a multicomponent order parameter in the Ginzburg-Landau model for p-wave superconductivity. Conventional vortices, but also half-quantum vortices and skyrmions, are found as the applied magnetic field and the anisotropy parameters of the Fermi surface are varied. The solutions are well differentiated by a topological charge that for skyrmions is given by the Hopf invariant and for vortices by the circulation of the superconducting velocity. We revealed several unique states combining vortices and skyrmions, their possible reconfiguration with varied magnetic field, as well as temporal and field-induced transitions between vortical and skyrmionic states. |
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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 |
000369217400004 |
Publication Date |
2016-01-29 |
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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 |
2469-9950;2469-9969; |
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 |
28 |
Open Access |
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Notes |
; This work was supported by the Research Foundation – Flanders (FWO). E.S. acknowledges support from the Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP). ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:131581 |
Serial |
4275 |
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| Permanent link to this record |
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Author |
da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
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Title |
Magnetic field dependence of energy levels in biased bilayer graphene quantum dots |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
085401 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the tight-binding approach, we study the influence of a perpendicular magnetic field on the energy levels of hexagonal, triangular, and circular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We obtain the energy levels for AB (Bernal)-stacked BLG QDs in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). We find different regions in the spectrum of biased QDs with respect to the crossing point between the lowest-electron and -hole Landau levels of a biased BLG sheet. Those different regions correspond to electron states that are localized at the center, edge, or corner of the BLG QD. Quantum Hall corner states are found to be absent in circular BLG QDs. The spatial symmetry of the carrier density distribution is related to the symmetry of the confinement potential, the position of zigzag edges, and the presence or absence of interlayer inversion symmetry. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000369402400008 |
Publication Date |
2016-02-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
22 |
Open Access |
|
|
| |
Notes |
; This work was financially supported by CNPq, under Contract No. NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the Process No. BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). ; |
Approved |
Most recent IF: 3.836 |
|
| |
Call Number |
c:irua:131623 |
Serial |
4038 |
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| Permanent link to this record |
| |
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| |
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Author |
Suslu, A.; Wu, K.; Sahin, H.; Chen, B.; Yang, S.; Cai, H.; Aoki, T.; Horzum, S.; Kang, J.; Peeters, F.M.; Tongay, S.; |
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| |
Title |
Unusual dimensionality effects and surface charge density in 2D Mg(OH)2 |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
|
| |
Volume |
6 |
Issue |
6 |
Pages |
20525 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We present two-dimensional Mg(OH)(2) sheets and their vertical heterojunctions with CVD-MoS2 for the first time as flexible 2D insulators with anomalous lattice vibration and chemical and physical properties. New hydrothermal crystal growth technique enabled isolation of environmentally stable monolayer Mg(OH)(2) sheets. Raman spectroscopy and vibrational calculations reveal that the lattice vibrations of Mg(OH)(2) have fundamentally different signature peaks and dimensionality effects compared to other 2D material systems known to date. Sub-wavelength electron energy-loss spectroscopy measurements and theoretical calculations show that Mg(OH)(2) is a 6 eV direct-gap insulator in 2D, and its optical band gap displays strong band renormalization effects from monolayer to bulk, marking the first experimental confirmation of confinement effects in 2D insulators. Interestingly, 2D-Mg(OH)(2) sheets possess rather strong surface polarization (charge) effects which is in contrast to electrically neutral h-BN materials. Using 2D-Mg(OH)(2) sheets together with CVD-MoS2 in the vertical stacking shows that a strong change transfer occurs from n-doped CVD-MoS2 sheets to Mg(OH)(2), naturally depleting the semiconductor, pushing towards intrinsic doping limit and enhancing overall optical performance of 2D semiconductors. Results not only establish unusual confinement effects in 2D-Mg(OH)(2), but also offer novel 2D-insulating material with unique physical, vibrational, and chemical properties for potential applications in flexible optoelectronics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
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| |
Language |
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Wos |
000369510300001 |
Publication Date |
2016-02-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.259 |
Times cited |
39 |
Open Access |
|
|
| |
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). HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus-short Marie Curie Fellowship. We acknowledge the use of John M. Cowley Center for High Resolution Electron Microscopy at Arizona State University. ; |
Approved |
Most recent IF: 4.259 |
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| |
Call Number |
UA @ lucian @ c:irua:131615 |
Serial |
4272 |
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| Permanent link to this record |
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| |
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Author |
Torun, E.; Sahin, H.; Peeters, F.M. |
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| |
Title |
Optical properties of GaS-Ca(OH)2 bilayer heterostructure |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
93 |
Issue |
93 |
Pages |
075111 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Finding novel atomically thin heterostructures and understanding their characteristic properties are critical for developing better nanoscale optoelectronic devices. In this study, we investigate the electronic and optical properties of a GaS-Ca(OH)(2) heterostructure using first-principle calculations. The band gap of the GaS-Ca(OH)(2) heterostructure is significantly reduced when compared to those of the isolated constituent layers. Our calculations showthat the GaS-Ca(OH)(2) heterostructure is a type-II heterojunction which can be used to separate photoinduced charge carriers where electrons are localized in GaS and holes in the Ca(OH)(2) layer. This leads to spatially indirect excitons which are important for solar energy and optoelectronic applications due to their long lifetime. By solving the Bethe-Salpeter equation on top of a single shot GW calculation (G(0)W(0)), the dielectric function and optical oscillator strength of the constituent monolayers and the heterostructure are obtained. The oscillator strength of the optical transition for the GaS monolayer is an order of magnitude larger than the Ca(OH)(2) monolayer. We also found that the calculated optical spectra of different stacking types of the heterostructure show dissimilarities, although their electronic structures are rather similar. This prediction can be used to determine the stacking type of ultrathin 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 |
000369401000001 |
Publication Date |
2016-02-06 |
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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 |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
18 |
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), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:131614 |
Serial |
4220 |
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| Permanent link to this record |
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Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
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| |
Title |
Easily doped p-type, low hole effective mass, transparent oxides |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
|
| |
Volume |
6 |
Issue |
6 |
Pages |
20446 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
Fulfillment of the promise of transparent electronics has been hindered until now largely by the lack of semiconductors that can be doped p-type in a stable way, and that at the same time present high hole mobility and are highly transparent in the visible spectrum. Here, a high-throughput study based on first-principles methods reveals four oxides, namely X2SeO2, with X = La, Pr, Nd, and Gd, which are unique in that they exhibit excellent characteristics for transparent electronic device applications – i.e., a direct band gap larger than 3.1 eV, an average hole effective mass below the electron rest mass, and good p-type dopability. Furthermore, for La2SeO2 it is explicitly shown that Na impurities substituting La are shallow acceptors in moderate to strong anion-rich growth conditions, with low formation energy, and that they will not be compensated by anion vacancies VO or VSe. |
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Address |
EMAT, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium |
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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 |
English |
Wos |
000369568900001 |
Publication Date |
2016-02-08 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.259 |
Times cited |
55 |
Open Access |
|
|
| |
Notes |
We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13 and of a GOA fund from the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government–department EWI. |
Approved |
Most recent IF: 4.259 |
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| |
Call Number |
c:irua:131611 |
Serial |
4036 |
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| Permanent link to this record |
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Author |
Schouteden, K.; Li, Z.; Chen, T.; Song, F.; Partoens, B.; Van Haesendonck, C.; Park, K. |
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Title |
Moire superlattices at the topological insulator Bi2Te3 |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
|
| |
Volume |
6 |
Issue |
6 |
Pages |
20278 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
We report on the observation of complex superlattices at the surface of the topological insulator Bi2Te3. Scanning tunneling microscopy reveals the existence of two different periodic structures in addition to the Bi2Te3 atomic lattice, which is found to strongly affect the local electronic structure. These three different periodicities are interpreted to result from a single small in-plane rotation of the topmost quintuple layer only. Density functional theory calculations support the observed increase in the DOS near the Fermi level, and exclude the possibility that strain is at the origin of the observed Moire pattern. Exploration of Moire superlattices formed by the quintuple layers of topological insulators holds great potential for further tuning of the properties of topological insulators. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
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| |
Language |
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Wos |
000369543200001 |
Publication Date |
2016-02-08 |
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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 |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.259 |
Times cited |
14 |
Open Access |
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| |
Notes |
; The research in Leuven and Antwerp has been supported by the Research Foundation – Flanders (FWO, Belgium). The research in Leuven received additional support from the Flemish Concerted Research Action program (BOF KU Leuven, Project No. GOA/14/007). Z.L. thanks the China Scholarship Council for financial support (No. 2011624021). K.S. acknowledges support from the FWO. K.P. was supported by U.S. National Science Foundation DMR-1206354 and San Diego Supercomputer Center (SDSC) Trestles under DMR060009N. T.C. and F.S. acknowledge the financial support of the National Key Projects for Basic Research of China (Grant Nos: 2013CB922103), the National Natural Science Foundation of China (Grant Nos: 91421109, 11522432), the PAPD project, and the Natural Science Foundation of Jiangsu Province (Grant BK20130054). ; |
Approved |
Most recent IF: 4.259 |
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| |
Call Number |
UA @ lucian @ c:irua:131612 |
Serial |
4208 |
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| Permanent link to this record |
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Author |
Milovanovic, S.P.; Peeters, F.M. |
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| |
Title |
Characterization of the size and position of electron-hole puddles at a graphene p-n junction |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
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| |
Volume |
27 |
Issue |
27 |
Pages |
105203 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The effect of an electron-hole puddle on the electrical transport when governed by snake states in a bipolar graphene structure is investigated. Using numerical simulations we show that information on the size and position of the electron-hole puddle can be obtained using the dependence of the conductance on magnetic field and electron density of the gated region. The presence of the scatterer disrupts snake state transport which alters the conduction pattern. We obtain a simple analytical formula that connects the position of the electron-hole puddle with features observed in the conductance. The size of the electron-hole puddle is estimated from the magnetic field and gate potential that maximizes the effect of the puddle on the electrical transport. |
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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 |
English |
Wos |
000369849200003 |
Publication Date |
2016-02-11 |
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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 |
0957-4484 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.44 |
Times cited |
3 |
Open Access |
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| |
Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl) and the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN. We acknowledge interesting correspondence with Thiti Taychatanapat. |
Approved |
Most recent IF: 3.44 |
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| |
Call Number |
c:irua:131907 |
Serial |
4025 |
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| Permanent link to this record |
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Author |
Neek-Amal, M.; Peeters, F.M.; Grigorieva, I.V.; Geim, A.K. |
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Title |
Commensurability Effects in Viscosity of Nanoconfined Water |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
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| |
Volume |
10 |
Issue |
10 |
Pages |
3685-3692 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The rate of water flow through hydrophobic nanocapillaries is greatly enhanced as compared to that expected from macroscopic hydrodynamics. This phenomenon is usually described in terms of a relatively large slip length, which is in turn defined by such microscopic properties as the friction between water and capillary surfaces and the viscosity of water. We show that the viscosity of water and, therefore, its flow rate are profoundly affected by the layered structure of confined water if the capillary size becomes less than 2 nm. To this end, we study the structure and dynamics of water confined between two parallel graphene layers using equilibrium molecular dynamics simulations. We find that the shear viscosity is not only greatly enhanced for subnanometer capillaries, but also exhibits large oscillations that originate from commensurability between the capillary size and the size of water molecules. Such oscillating behavior of viscosity and, consequently, the slip length should be taken into account in designing and studying graphene-based and similar membranes for desalination and filtration. |
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Address |
School of Physics and Astronomy, University of Manchester , Manchester M13 9PL, United Kingdom |
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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 |
English |
Wos |
000372855400073 |
Publication Date |
2016-02-16 |
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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 |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
13.942 |
Times cited |
160 |
Open Access |
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| |
Notes |
; M.N.A. was support by Shahid Rajaee Teacher Training University under contract number 29605. ; |
Approved |
Most recent IF: 13.942 |
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| |
Call Number |
c:irua:133237 |
Serial |
4012 |
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| Permanent link to this record |
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Author |
Torun, E.; Sahin, H.; Cahangirov, S.; Rubio, A.; Peeters, F.M. |
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Title |
Anisotropic electronic, mechanical, and optical properties of monolayer WTe2 |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
119 |
Issue |
7 |
Pages |
074307 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles calculations, we investigate the electronic, mechanical, and optical properties of monolayer WTe2. Atomic structure and ground state properties of monolayer WTe2 (T-d phase) are anisotropic which are in contrast to similar monolayer crystals of transition metal dichalcogenides, such as MoS2, WS2, MoSe2, WSe2, and MoTe2, which crystallize in the H-phase. We find that the Poisson ratio and the in-plane stiffness is direction dependent due to the symmetry breaking induced by the dimerization of the W atoms along one of the lattice directions of the compound. Since the semimetallic behavior of the T-d phase originates from this W-W interaction (along the a crystallographic direction), tensile strain along the dimer direction leads to a semimetal to semiconductor transition after 1% strain. By solving the Bethe-Salpeter equation on top of single shot G(0)W(0) calculations, we predict that the absorption spectrum of T-d-WTe2 monolayer is strongly direction dependent and tunable by tensile strain. (C) 2016 AIP Publishing LLC. |
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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 |
000375158000022 |
Publication Date |
2016-02-19 |
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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; 1089-7550 |
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 |
62 |
Open Access |
|
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-V1) 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. was supported by a FWO Pegasus Long Marie Curie Fellowship. S.C. and A.R. acknowledge the financial support from the Marie Curie grant FP7-PEOPLE-2013-IEF Project No. 628876, European Research Council (ERC-2010-AdG-267374), Spanish grant (FIS2013-46159-C3-1-P), Grupos Consolidados (IT578-13), and AFOSR Grant No. FA2386-15-1-0006 AOARD 144088, H2020-NMP-2014 project MOSTOPHOS, GA No. SEP-210187476, and COST Action MP1306 (EUSpec). S.C. acknowledges the support from The Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 115F388. ; |
Approved |
Most recent IF: 2.068 |
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| |
Call Number |
UA @ lucian @ c:irua:144747 |
Serial |
4640 |
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| Permanent link to this record |
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Author |
Sahin, H.; Torun, E.; Bacaksiz, C.; Horzum, S.; Kang, J.; Senger, R.T.; Peeters, F.M. |
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Title |
Computing optical properties of ultra-thin crystals |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Wiley Interdisciplinary Reviews: Computational Molecular Science |
Abbreviated Journal |
Wires Comput Mol Sci |
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| |
Volume |
6 |
Issue |
6 |
Pages |
351-368 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
An overview is given of recent advances in experimental and theoretical understanding of optical properties of ultra-thin crystal structures (graphene, phosphorene, silicene, MoS2 , MoSe2, WS2, WSe2, h-AlN, h-BN, fluorographene, and graphane). Ultra-thin crystals are atomically thick-layered crystals that have unique properties which differ from their 3D counterpart. Because of the difficulties in the synthesis of few-atom-thick crystal structures, which are thought to be the main building blocks of future nanotechnology, reliable theoretical predictions of their electronic, vibrational, and optical properties are of great importance. Recent studies revealed the reliable predictive power of existing theoretical approaches based on density functional theory. (C) 2016 John Wiley & Sons, Ltd WIREs Comput Mol Sci 2016, 6:351-368. doi: 10.1002/wcms.1252 For further resources related to this article, please visit the . |
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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 |
000379267300002 |
Publication Date |
2016-02-20 |
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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 |
1759-0876 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
14.016 |
Times cited |
14 |
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. J.K. is supported by a FWO Pegasus short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 14.016 |
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| |
Call Number |
UA @ lucian @ c:irua:134649 |
Serial |
4155 |
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| Permanent link to this record |
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Author |
Mao, J.; Jiang, Y.; Moldovan, D.; Li, G.; Watanabe, K.; Taniguchi, T.; Masir, M.R.; Peeters, F.M.; Andrei, E.Y. |
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| |
Title |
Realization of a tunable artificial atom at a supercritically charged vacancy in graphene |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Nature physics |
Abbreviated Journal |
Nat Phys |
|
| |
Volume |
12 |
Issue |
12 |
Pages |
545-549 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Graphene’s remarkable electronic properties have fuelled the vision of a graphene-based platform for lighter, faster and smarter electronics and computing applications. One of the challenges is to devise ways to tailor graphene’s electronic properties and to control its charge carriers. Here we show that a single-atom vacancy in graphene can stably host a local charge and that this charge can be gradually built up by applying voltage pulses with the tip of a scanning tunnelling microscope. The response of the conduction electrons in graphene to the local charge is monitored with scanning tunnelling and Landau level spectroscopy, and compared to numerical simulations. As the charge is increased, its interaction with the conduction electrons undergoes a transition into a supercritical regime where itinerant electrons are trapped in a sequence of quasi-bound states which resemble an artificial atom. The quasi-bound electron states are detected by a strong enhancement of the density of states within a disc centred on the vacancy site which is surrounded by halo of hole states. We further show that the quasi-bound states at the vacancy site are gate tunable and that the trapping mechanism can be turned on and off, providing a mechanism to control and guide electrons in graphene. |
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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 |
000377475700011 |
Publication Date |
2016-02-22 |
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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 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
22.806 |
Times cited |
93 |
Open Access |
|
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| |
Notes |
; Funding was provided by DOE-FG02-99ER45742 (STM/STS), NSF DMR 1207108 (fabrication and characterization). Theoretical work supported by ESF-EUROCORES-EuroGRAPHENE, FWO-VI and Methusalem programme of the Flemish government. We thank V. F. Libisch, M. Pereira and E. Rossi for useful discussions. ; |
Approved |
Most recent IF: 22.806 |
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| |
Call Number |
c:irua:134210 |
Serial |
4011 |
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| Permanent link to this record |
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Author |
Van Duppen, B.; Tomadin, A.; Grigorenko, A.N.; Polini, M. |
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| |
Title |
Current-induced birefringent absorption and non-reciprocal plasmons in graphene |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
|
| |
Volume |
3 |
Issue |
3 |
Pages |
015011 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We present extensive calculations of the optical and plasmonic properties of a graphene sheet carrying a dc current. By calculating analytically the density-density response function of current-carrying states at finite temperature, we demonstrate that an applied dc current modifies the Pauli blocking mechanism and that absorption acquires a birefringent character with respect to the angle between the in-plane light polarization and current flow. Employing the random phase approximation at finite temperature, we show that graphene plasmons display a degree of non-reciprocity and collimation that can be tuned with the applied current. We discuss the possibility to measure these effects. |
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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 |
000373936300031 |
Publication Date |
2016-02-23 |
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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 |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.937 |
Times cited |
5 |
Open Access |
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Notes |
This work was supported by the EC under the Graphene Flagship program (contract no. CNECT- ICT-604391) and MIUR through the program ‘Pro- getti Premiali 2012’ – Project ‘ABNANOTECH’. B.V. D. wishes to thank the Scuola Normale Superiore (Pisa, Italy) for the kind hospitality while this work was carried out and Research Foundation Flanders (FWO- Vl) for a PhD Fellowship. |
Approved |
Most recent IF: 6.937 |
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| |
Call Number |
c:irua:131900 c:irua:131900 |
Serial |
4017 |
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| Permanent link to this record |
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Author |
Avetisyan, A.A.; Ghazaryan, A.V.; Djotyan, A.P.; Kirakosyan, A.A.; Moulopoulos, K. |
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| |
Title |
Magnetoexcitons in semiconductor quantum rings with complicated (Kane's) dispersion law |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Acta physica Polonica: A: general physics, solid state physics, applied physics
T2 – 4th Workshop on Quantum Chaos and Localisation Phenomena, MAY 22-24, 2009, Polish Acad Sci, Ctr Theoret Phys, Inst Phys, Polish Acad Sci, Ctr Theoret Phys, Inst Phys, War |
Abbreviated Journal |
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| |
Volume |
116 |
Issue |
5 |
Pages |
826-828 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The influence of the nonparabolicity of charge carriers dispersion law (Kane's dispersion) on a magnetoexciton energy spectrum in InSb quantum rings is theoretically investigated The analytical expression for the energy spectrum of exciton in a narrow-gap semiconductor nanoring in a magnetic field is obtained. The Aharonov – Bohm oscillations in the energy of excited states are studied. |
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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 |
000273091200015 |
Publication Date |
2016-02-25 |
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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 |
0587-4246 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:172293 |
Serial |
8193 |
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| Permanent link to this record |
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Author |
Saqlain, M.A.; Hussain, A.; Siddiq, D.M.; Leenaerts, O.; Leitão, A.A. |
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Title |
DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
ChemCatChem |
Abbreviated Journal |
Chemcatchem |
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| |
Volume |
8 |
Issue |
8 |
Pages |
1208-1217 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The water-gas-shift reaction (WGSR) is an important industrial process that can be significantly enhanced at suitable catalyst surfaces. In this work, we investigate the catalytic behavior of metallic Cu(1 0 0) and bimetallic Cu–Au(1 0 0) surfaces. With density functional theory calculations, the variation in the Gibbs free energy (ΔG°), the activation barriers, and the rate constants for the WGSR are calculated. The variation in ΔG° for water dissociation shows that the process is spontaneous up to 520 K on the bimetallic surface and up to 229 K on the Cu(1 0 0) surface. The calculated rate constants for the process also show that the bimetallic surface is much more reactive than the Cu(1 0 0) surface. The calculated pressure–temperature phase diagram for water dissociation shows that the partial pressure of H2O required for water dissociation on the bimetallic surface is substantially lower than that on the Cu(1 0 0) surface at all the studied temperatures. Additionally, the calculations demonstrate that the kinetics of the water-gas-shift reaction is dominated by redox processes on both the surfaces. |
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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 |
000373074900026 |
Publication Date |
2016-02-26 |
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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 |
1867-3880 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.803 |
Times cited |
8 |
Open Access |
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Notes |
; The authors would like to thank the Brazilian agencies CNPq, CAPES, FAPEMIG (CEX-PPM-00262/13), and TWAS for financial support and CENAPAD-SP for computational facilities. M.A. Saqlain pays special thanks to all the members of GFQSI for making his stay in Brazil memorable. ; |
Approved |
Most recent IF: 4.803 |
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| |
Call Number |
c:irua:133236 |
Serial |
4070 |
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| Permanent link to this record |
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Author |
Walter, A.L.; Sahin, H.; Kang, J.; Jeon, K.J.; Bostwick, A.; Horzum, S.; Moreschini, L.; Chang, Y.J.; Peeters, F.M.; Horn, K.; Rotenberg, E.; |
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Title |
New family of graphene-based organic semiconductors : an investigation of photon-induced electronic structure manipulation in half-fluorinated graphene |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
075439 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The application of graphene to electronic and optoelectronic devices is limited by the absence of reliable semiconducting variants of this material. A promising candidate in this respect is graphene oxide, with a band gap on the order of similar to 5 eV, however, this has a finite density of states at the Fermi level. Here, we examine the electronic structure of three variants of half-fluorinated carbon on Sic(0001), i.e., the (6 root 3 x 6 root 3) R30 degrees C/SiC “buffer layer,” graphene on this (6 root 3 x 6 root 3) R30 degrees C/SiC buffer layer, and graphene decoupled from the SiC substrate by hydrogen intercalation. Using angle-resolved photoemission, core level photoemission, and x-ray absorption, we show that the electronic, chemical, and physical structure of all three variants is remarkably similar, exhibiting a large band gap and a vanishing density of states at the Fermi level. These results are explained in terms of first-principles calculations. This material thus appears very suitable for applications, even more so since it is prepared on a processing-friendly substrate. We also investigate two separate UV photon-induced modifications of the electronic structure that transform the insulating samples (6.2-eV band gap) into semiconducting (similar to 2.5-eV band gap) and metallic regions, respectively. |
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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 |
000371398000007 |
Publication Date |
2016-02-29 |
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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 |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
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Notes |
; The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DE-AC02-05CH11231. Work in Erlangen was supported by the DFG through SPP 1459 “Graphene” and SFB 953 “Synthetic Carbon Allotropes” and by the ESF through the EURO-Graphene project GraphicRF. A.L.W. acknowledges support from the Max-Planck-Gesellschaft, the Donostia International Physics Centre, and the Centro de Fisica de Materiales in San Sebastian, Spain, and Brookhaven National Laboratory under US Department of Energy, Office of Science, Office of Basic Energy Sciences, Contract No. DE-SC0012704. 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), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. Y.J.C. acknowledges support from the National Research Foundation of Korea under Grant No. NRF-2014R1A1A1002868. The authors gratefully acknowledge the work of T. Seyller's group at the Institut fur Physik, Technische Universitat Chemnitz, Germany for providing the samples. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:132352 |
Serial |
4213 |
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| Permanent link to this record |
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Author |
Bacaksiz, C.; Cahangirov, S.; Rubio, A.; Senger, R.T.; Peeters, F.M.; Sahin, H. |
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Title |
Bilayer SnS2 : tunable stacking sequence by charging and loading pressure |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
125403 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS2, which is a recently synthesized monolayer metal dichalcogenide. Comparison of the 1H and 1T phases of monolayer SnS2 confirms the ground state to be the 1T phase. In its bilayer structure we examine different stacking configurations of the two layers. It is found that the interlayer coupling in bilayer SnS2 is weaker than that of typical transition-metal dichalcogenides so that alternative stacking orders have similar structural parameters and they are separated with low energy barriers. A possible signature of the stacking order in the SnS2 bilayer has been sought in the calculated absorbance and reflectivity spectra. We also study the effects of the external electric field, charging, and loading pressure on the characteristic properties of bilayer SnS2. It is found that (i) the electric field increases the coupling between the layers at its preferred stacking order, so the barrier height increases, (ii) the bang gap value can be tuned by the external E field and under sufficient E field, the bilayer SnS2 can become a semimetal, (iii) the most favorable stacking order can be switched by charging, and (iv) a loading pressure exceeding 3 GPa changes the stacking order. The E-field tunable band gap and easily tunable stacking sequence of SnS2 layers make this 2D crystal structure a good candidate for field effect transistor and nanoscale lubricant applications. |
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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 |
000371405000005 |
Publication Date |
2016-03-03 |
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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 |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
38 |
Open Access |
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| |
Notes |
; The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). C.B., H.S., and R.T.S. acknowledge support from TUBITAK Project No. 114F397. H.S. is supported by an FWO Pegasus Marie Curie Fellowship. S.C. and A.R. acknowledge financial support from the Marie Curie grant FP7-PEOPLE-2013-IEF Project No. 628876, the European Research Council (ERC-2010-AdG-267374), and Spanish grant Grupos Consolidados (IT578-13). S.C. acknowledges support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 115F388. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:132345 |
Serial |
4144 |
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| Permanent link to this record |
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Author |
Frota, D.A.; Chaves, A.; Ferreira, W.P.; Farias, G.A.; Milošević, M.V. |
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Title |
Superconductor-ferromagnet bilayer under external drive : the role of vortex-antivortex matter |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
119 |
Issue |
119 |
Pages |
093912 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using advanced Ginzburg-Landau simulations, we study the superconducting state of a thin superconducting film under a ferromagnetic layer, separated by an insulating oxide, in applied external magnetic field and electric current. The taken uniaxial ferromagnet is organized into a series of parallel domains with alternating polarization of out-of-plane magnetization, sufficiently strong to induce vortex-antivortex pairs in the underlying superconductor in absence of other magnetic field. We show the organization of such vortex-antivortex matter into rich configurations, some of which are not matching the periodicity of the ferromagnetic film. The variety of possible configurations is enhanced by applied homogeneous magnetic field, where additional vortices in the superconductor may lower the energy of the system by either annihilating the present antivortices under negative ferromagnetic domains or by lowering their own energy after positioning under positive ferromagnetic domains. As a consequence, both the vortex-antivortex reordering in increasing external field and the evolution of the energy of the system are highly nontrivial. Finally, we reveal the very interesting effects of applied dc electric current on the vortex-antivortex configurations, since resulting Lorentzian force has opposite direction for vortices and antivortices, while direction of the applied current with respect to ferromagnetic domains is of crucial importance for the interaction of the applied and the Meissner current, as well as the consequent vortex-antivortex dynamics-both of which are reflected in the anisotropic critical current of the system. (C) 2016 AIP Publishing LLC. |
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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 |
000372351900018 |
Publication Date |
2016-03-07 |
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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 |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
4 |
Open Access |
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Notes |
; This work was supported by the Brazilian agencies CNPq, PRONEX/FUNCAP, and CAPES, and the Research Foundation-Flanders (FWO). ; |
Approved |
Most recent IF: 2.068 |
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| |
Call Number |
UA @ lucian @ c:irua:133200 |
Serial |
4255 |
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Author |
Çakir, D.; Sevik, C.; Gulseren, O.; Peeters, F.M. |
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Title |
Mo2C as a high capacity anode material: a first-principles study |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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Volume |
4 |
Issue |
16 |
Pages |
6029-6035 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g(-1) by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage 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 |
Cambridge |
Editor |
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Language |
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Wos |
000374790700033 |
Publication Date |
2016-03-18 |
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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 |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.867 |
Times cited |
202 |
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), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C. S. acknowledges the support from Turkish Academy of Sciences (TUBA-GEBIP). C. S acknowledges the support from Anadolu University (Grant No. 1407F335). We acknowledge the support from TUBITAK, The Scientific and Technological Research Council of Turkey (Grant No. 115F024). ; |
Approved |
Most recent IF: 8.867 |
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| |
Call Number |
UA @ lucian @ c:irua:144763 |
Serial |
4669 |
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| Permanent link to this record |
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Author |
Missault, N.; Vasilopoulos, P.; Peeters, F.M.; Van Duppen, B. |
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Title |
Spin- and valley-dependent miniband structure and transport in silicene superlattices |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
125425 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate silicene superlattices in the presence of a tunable barrier potential U, an exchange field M, and a perpendicular electric field E-z. The resulting miniband structure depends on the spin and valley indices and on the fields M and E-z. These fields determine the minigaps and also affect the additional Dirac points brought about by the periodic potential U. In addition, we consider diffusive transport and assess its dependence on the spin and valley indices as well as on temperature. The corresponding spin and valley polarizations strongly depend on the potential U and can be made almost 100% at very low temperatures at particular values of the Fermi energy. |
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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 |
000372715800009 |
Publication Date |
2016-03-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950;2469-9969; |
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 |
49 |
Open Access |
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Notes |
; This work was supported by the Canadian NSERC Grant No. OGP0121756 (P.V.), and by the Flemish Science Foundation FWO-Vl) with the “Odysseus” Program (N. M.) and with a PhD research grant (B.V.D.). ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:133194 |
Serial |
4246 |
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| Permanent link to this record |
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Author |
Van der Donck, M.; Peeters, F.M.; Van Duppen, B. |
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Title |
Transport properties of bilayer graphene in a strong in-plane magnetic field |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
115423 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A strong in-plane magnetic field drastically alters the low-energy spectrum of bilayer graphene by separating the parabolic energy dispersion into two linear Dirac cones. The effect of this dramatic change on the transport properties strongly depends on the orientation of the in-plane magnetic field with respect to the propagation direction of the charge carriers and the angle at which they impinge on the electrostatic potentials. For magnetic fields oriented parallel to the potential boundaries an additional propagating mode that results from the splitting into Dirac cones enhances the transmission probability for charge carriers tunneling through the potentials and increases the corresponding conductance. Our results show that the chiral suppression of transmission at normal incidence, reminiscent of bilayer graphene's 2 pi Berry phase, is turned into a chiral enhancement when the magnetic field increases, thus indicating a transition from a bilayer to a monolayer-like system at normal incidence. Further, we find that the typical transmission resonances stemming from confinement in a potential barrier are shifted to higher energy and are eventually transformed into antiresonances with increasing magnetic field. For magnetic fields oriented perpendicular to the potential boundaries we find a very pronounced transition from a bilayer system to two separated monolayer-like systems with Klein tunneling emerging at certain incident angles symmetric around 0, which also leaves a signature in the conductance. For both orientations of the magnetic field, the transmission probability is still correctly described by pseudospin conservation. Finally, to motivate the large in-plane magnetic field, we show that its energy spectrum can be mimicked by specific lattice deformations such as a relative shift of one of the layers. With this equivalence we introduce the notion of an in-plane pseudomagnetic field. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000372409900006 |
Publication Date |
2016-03-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
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Notes |
; This work was supported by Fonds Wetenschappelijk Onderzoek (FWO-Vl) through an aspirant research grant to M.V.D.D. and B.V.D. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:133197 |
Serial |
4267 |
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Author |
Roy, P.; Torun, E.; de Groot, R.A. |
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Title |
Effect of doping and elastic properties in (Mn,Fe)2(Si,P) |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
93 |
Issue |
93 |
Pages |
094110 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Mixed magnetism (the coexistence of strong and weak magnetism in one material) is regarded as the origin of the giant magnetocaloric effect (GMCE). A good example is (Mn,Fe)(2)(Si,P), which is established as one of the best magnetocaloric materials available. Tuning the material properties are essential for optimizing its performance, and a straightforward way to do that is by doping. In this article, an ab initio electronic structure method was used to calculate the structure and magnetic properties of 3d-transition-metal-doped (Mn,Fe)(2)(Si,P) materials for magnetocaloric applications (transition metals are Cr, Co, Mn, Ni, Cu). For a steady performance, the material should be mechanically stable. A detailed analysis of the elastic constants shows that the mechanical stability of the (Mn,Fe)(2)(Si,P) system increases significantly by doping with boron without affecting the magnetic properties. Insights of the influence of doping enable future studies to understand and predict bettermagnetocaloric materials. |
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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 |
000372712100001 |
Publication Date |
2016-03-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950;2469-9969; |
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 |
9 |
Open Access |
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Notes |
; This work is part of an Industrial Partnership Programme (IPP I28) of Fundamenteel Onderzoek der Materie (FOM) (The Netherlands) and co-financed by BASF New Business. The authors would like to thank Phuong Thao Nguyen and Dr. Gilles A. de Wijs for very useful discussions. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:133192 |
Serial |
4164 |
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| Permanent link to this record |
