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Author |
Muñoz, W.A.; Covaci, L.; Peeters, F.M. |
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Title |
Disordered graphene Josephson junctions |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
054506 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A tight-binding approach based on the Chebyshev-Bogoliubov-de Gennes method is used to describe disordered single-layer graphene Josephson junctions. Scattering by vacancies, ripples, or charged impurities is included. We compute the Josephson current and investigate the nature of multiple Andreev reflections, which induce bound states appearing as peaks in the density of states for energies below the superconducting gap. In the presence of single-atom vacancies, we observe a strong suppression of the supercurrent, which is a consequence of strong intervalley scattering. Although lattice deformations should not induce intervalley scattering, we find that the supercurrent is still suppressed, which is due to the presence of pseudomagnetic barriers. For charged impurities, we consider two cases depending on whether the average doping is zero, i.e., existence of electron-hole puddles, or finite. In both cases, short-range impurities strongly affect the supercurrent, similar to the vacancies scenario. |
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Wos |
000349436500001 |
Publication Date |
2015-02-06 |
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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 |
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 Flemish Science Foundation (FWO-Vlaanderen) and the Methusalem funding of the Flemish Government. |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:129192 |
Serial |
3961 |
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Permanent link to this record |
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Author |
Bacaksiz, C.; Sahin, H.; Ozaydin, H.D.; Horzum, S.; Senger, R.T.; Peeters, F.M. |
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Title |
Hexagonal A1N : dimensional-crossover-driven band-gap transition |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
085430 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al., Appl. Phys. Lett. 103, 251605 (2013)], we investigate structural, electronic, and vibrational properties of bulk, bilayer, and monolayer structures of h-AlN by using first-principles calculations. We show that the hexagonal phase of the bulk h-AlN is a stable direct-band-gap semiconductor. The calculated phonon spectrum displays a rigid-layer shear mode at 274 cm(-1) and an E-g mode at 703 cm(-1), which are observable by Raman measurements. In addition, single-layer h-AlN is an indirect-band-gap semiconductor with a nonmagnetic ground state. For the bilayer structure, AA'-type stacking is found to be the most favorable one, and interlayer interaction is strong. While N-layered h-AlN is an indirect-band-gap semiconductor for N = 1 – 9, we predict that thicker structures (N >= 10) have a direct band gap at the Gamma point. The number-of-layer-dependent band-gap transitions in h-AlN is interesting in that it is significantly different from the indirect-to-direct crossover obtained in the transition-metal dichalcogenides. |
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Wos |
000350319200020 |
Publication Date |
2015-02-27 |
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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 |
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 |
99 |
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). C.B. and R.T.S. acknowledge the support from TUBITAK Project No 114F397. H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:125416 |
Serial |
1421 |
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Permanent link to this record |
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Author |
Berdiyorov, G.; Harrabi, K.; Maneval, J.P.; Peeters, F.M. |
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Title |
Effect of pinning on the response of superconducting strips to an external pulsed current |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Superconductor science and technology |
Abbreviated Journal |
Supercond Sci Tech |
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Volume |
28 |
Issue |
28 |
Pages |
025004 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the anisotropic time-dependent Ginzburg-Landau theory we study the effect of ordered and disordered pinning on the time response of superconducting strips to an external current that switched on abruptly. The pinning centers result in a considerable delay of the response time of the system to such abrupt switching on of the current, whereas the output voltage is always larger when pinning is present. The resistive state in both cases are characterized either by dynamically stable phase-slip centers/lines or expanding in-time hot-spots, which are the main mechanisms for dissipation in current-carrying superconductors. We find that hot-spots are always initiated by the phase-slip state. However, the range of the applied current for the phase-slip state increases significantly when pinning is introduced. Qualitative changes are observed in the dynamics of the superconducting condensate in the presence of pinning. |
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Publisher |
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Place of Publication |
Bristol |
Editor |
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Wos |
000351046300010 |
Publication Date |
2014-12-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-2048;1361-6668; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.878 |
Times cited |
19 |
Open Access |
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Notes |
; This work was supported by EU Marie Curie (Project No: 253057), the Flemish Science Foundation (FWO-Vl) and King Fahd University of Petroleum and Minerals, Saudi Arabia, under the IN131034 DSR project. ; |
Approved |
Most recent IF: 2.878; 2015 IF: 2.325 |
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Call Number |
c:irua:125491 |
Serial |
829 |
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Permanent link to this record |
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Author |
Yang, S.; Wang, C.; Sahin, H.; Chen, H.; Li, Y.; Li, S.S.; Suslu, A.; Peeters, F.M.; Liu, Q.; Li, J.; Tongay, S.; |
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Title |
Tuning the optical, magnetic, and electrical properties of ReSe2 by nanoscale strain engineering |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
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Volume |
15 |
Issue |
15 |
Pages |
1660-1666 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Creating materials with ultimate control over their physical properties is vital for a wide range of applications. From a traditional materials design perspective, this task often requires precise control over the atomic composition and structure. However, owing to their mechanical properties, low-dimensional layered materials can actually withstand a significant amount of strain and thus sustain elastic deformations before fracture. This, in return, presents a unique technique for tuning their physical properties by strain engineering. Here, we find that local strain induced on ReSe2, a new member of the transition metal dichalcogenides family, greatly changes its magnetic, optical, and electrical properties. Local strain induced by generation of wrinkle (1) modulates the optical gap as evidenced by red-shifted photoluminescence peak, (2) enhances light emission, (3) induces magnetism, and (4) modulates the electrical properties. The results not only allow us to create materials with vastly different properties at the nanoscale, but also enable a wide range of applications based on 2D materials, including strain sensors, stretchable electrodes, flexible field-effect transistors, artificial-muscle actuators, solar cells, and other spintronic, electromechanical, piezoelectric, photonic devices. |
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Corporate Author |
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Place of Publication |
Washington |
Editor |
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Language |
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Wos |
000351188000033 |
Publication Date |
2015-02-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1530-6984;1530-6992; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.712 |
Times cited |
314 |
Open Access |
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Notes |
; This work is supported by Arizona State University, Research Seeding Program, the National Natural Science Foundation of China (91233120), and the National Basic Research Program of China (2011CB921901). Q., Liu acknowledges the support to this work by NSFC (10974037), NBRPC (2010CB934102), and the CAS Strategy Pilot program (XDA 09020300). S. Yang acknowledges financial support from China Postdoctoral Science Foundation (No. 2013M540127). ; |
Approved |
Most recent IF: 12.712; 2015 IF: 13.592 |
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Call Number |
c:irua:125480 |
Serial |
3758 |
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Permanent link to this record |
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Author |
Petrovic, M.D.; Peeters, F.M. |
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Title |
Fano resonances in the conductance of graphene nanoribbons with side gates |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
035444 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The control of side gates on the quantum electron transport in narrow graphene ribbons of different widths and edge types (armchair and zigzag) is investigated. The conductance exhibits Fano resonances with varying side gate potential. Resonant and antiresonant peaks in the conductance can be associated with the eigenstates of a closed system, and these peaks can be accurately fitted with a Fano line shape. The local density of states (LDOS) and the electron current show a specific behavior at these resonances, which depends on the ribbon edge type. In zigzag ribbons, transport is dominated by intervalley scattering, which is reflected in the transmission functions of individual modes. The side gates induce p-n interfaces near the edges at which the LDOS exhibits peaks. Near the resonance points, the electron current flows uniformly through the constriction, while near the antiresonances it creates vortices. In the armchair ribbons the LDOS spreads in areas of high potential, with current flowing near the edges. |
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Wos |
000351217900005 |
Publication Date |
2015-01-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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 |
17 |
Open Access |
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Notes |
; This work was supported by the Methusalem programme of the Flemish government. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:125422 |
Serial |
1172 |
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Permanent link to this record |
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Author |
Chen, Y.; Hong-Yu, W.; Peeters, F.M.; Shanenko, A.A. |
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Title |
Quantum-size effects and thermal response of anti-Kramer-Pesch vortex core |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
27 |
Issue |
27 |
Pages |
125701 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Since the 1960's it has been well known that the basic superconductive quantities can exhibit oscillations as functions of the thickness (diameter) in superconducting nanofilms (nanowires) due to the size quantization of the electronic spectrum. However, very little is known about the effects of quantum confinement on the microscopic properties of vortices. Based on a numerical solution to the Bogoliubov-de Gennes equations, we study the quantum-size oscillations of the vortex core resulting from the sequential interchange of the Kramer-Pesch and anti-Kramer-Pesch regimes with changing nanocylinder radius. The physics behind the anti-Kramer-Pesch anomaly is displayed by utilizing a semi-analytical Anderson approximate solution. We also demonstrate that the anti-Kramer-Pesch vortex core is robust against thermal smearing and results in a distinctive two-maxima structure in the local density of states, which can be used to identify the existence of the anti-Kramer-Pesch vortex. |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000351294700018 |
Publication Date |
2015-03-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
4 |
Open Access |
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Notes |
; This work was supported by the National Natural Science Foundation of China under Grant No. NSFC-11304134, the Flemish Science Foundation (FWO-Vl), and the Methusalem program. AAS acknowledges the support of the Brazilian agencies CNPq (grants 307552/2012-8 and 141911/2012-3) and FACEPE (APQ-0589-1.05/08). WHY acknowledges the support of Scientific Research Fund of Zhejiang Provincial Education Department (Y201120994). ; |
Approved |
Most recent IF: 2.649; 2015 IF: 2.346 |
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Call Number |
c:irua:125460 |
Serial |
2787 |
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Permanent link to this record |
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Author |
Pavlović, S.; Peeters, F.M. |
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Title |
Electronic properties of triangular and hexagonal MoS2 quantum dots |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
155410 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the tight-binding approach, we calculate the electronic structure of triangular and hexagonal MoS2 quantum dots. Due to the orbital asymmetry we show that it is possible to form quantum dots with the same shape but having different electronic properties. The electronic states of triangular and hexagonal quantum dots are explored, as well as the local and total density of states and the convergence towards the bulk spectrum with dot size is investigated. Our calculations show that: (1) edge states appear in the band gap, (2) that there are a larger number of electronic states in the conduction band as compared to the valence band, and (3) the relative number of edge states decreases with increasing dot size. |
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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 |
000352591200005 |
Publication Date |
2015-04-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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 |
44 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem Foundation of the Flemish government. Stefan Pavlovic is supported by JoinEU-SEE IV, Erasmus Mundus Action 2 programme. We thank J. M. Pereira for interesting discussions. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:132516 |
Serial |
4170 |
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Permanent link to this record |
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Author |
Sahin, H.; Leenaerts, O.; Singh, S.K.; Peeters, F.M. |
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Title |
Graphane |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Wiley Interdisciplinary Reviews: Computational Molecular Science |
Abbreviated Journal |
Wires Comput Mol Sci |
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Volume |
5 |
Issue |
5 |
Pages |
255-272 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Atomically thin crystals have recently been the focus of attention, in particular, after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class, the chemically derived graphenes have attracted tremendous interest. It was shown that, although bulk graphite is a chemically inert material, the surface of single layer graphene is rather reactive against individual atoms. So far, synthesis of several graphene derivatives have been reported such as hydrogenated graphene graphane' (CH), fluorographene (CF), and chlorographene (CCl). Moreover, the stability of bromine and iodine covered graphene were predicted using computational tools. Among these derivatives, easy synthesis, insulating electronic behavior and reversibly tunable crystal structure of graphane make this material special for future ultra-thin device applications. This overview surveys structural, electronic, magnetic, vibrational, and mechanical properties of graphane. We also present a detailed overview of research efforts devoted to the computational modeling of graphane and its derivatives. Furthermore recent progress in synthesis techniques and possible applications of graphane are reviewed as well. WIREs Comput Mol Sci 2015, 5:255-272. doi: 10.1002/wcms.1216 For further resources related to this article, please visit the . Conflict of interest: The authors have declared no conflicts of interest for this article. |
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Place of Publication |
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Language |
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Wos |
000352862700001 |
Publication Date |
2015-03-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1759-0876; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
14.016 |
Times cited |
54 |
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. H. Sahin is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 14.016; 2015 IF: 11.885 |
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Call Number |
c:irua:125996 |
Serial |
1366 |
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Permanent link to this record |
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Author |
Michel, K.H.; Costamagna; Peeters, F.M. |
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Title |
Theory of anharmonic phonons in two-dimensional crystals |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
134302 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semiempirical model for anharmonic couplings of third and fourth orders, we study the in-plane and out-of-plane (flexural) mode components of the generalized wave vector dependent Gruneisen parameters, the thermal tension and the thermal expansion coefficients as a function of temperature and crystal size. From the resonances of the displacement-displacement correlation functions, we obtain the renormalization and decay rate of in-plane and flexural phonons as a function of temperature, wave vector, and crystal size in the classical and in the quantum regime. Quantitative results are presented for graphene. There, we find that the transition temperature T-alpha from negative to positive thermal expansion is lowered with smaller system size. Renormalization of the flexural mode has the opposite effect and leads to values of T-alpha approximate to 300 K for systems of macroscopic size. Extensive numerical analysis throughout the Brillouin zone explores various decay and scattering channels. The relative importance of normal and umklapp processes is investigated. The work is complementary to crystalline membrane theory and computational studies of anharmonic effects in two-dimensional crystals. |
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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 |
000353031000001 |
Publication Date |
2015-04-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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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 |
38 |
Open Access |
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Notes |
; We thank B. Verberck, D. Lamoen, and A. Dobry for useful comments. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. This work is supported by the EuroGRAPHENE project CONGRAN. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:132512 |
Serial |
4263 |
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Permanent link to this record |
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Author |
Chaves, A.; Low, T.; Avouris, P.; Çakir, D.; Peeters, F.M. |
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Title |
Anisotropic exciton Stark shift in black phosphorus |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
155311 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We calculate the excitonic spectrum of few-layer black phosphorus by direct diagonalization of the effective mass Hamiltonian in the presence of an applied in-plane electric field. The strong attractive interaction between electrons and holes in this system allows one to investigate the Stark effect up to very high ionizing fields, including also the excited states. Our results show that the band anisotropy in black phosphorus becomes evident in the direction-dependent field-induced polarizability of the exciton. |
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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 |
000353459200005 |
Publication Date |
2015-04-27 |
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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 |
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 |
88 |
Open Access |
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Notes |
; Discussions with J. M. Pereira Jr. and J. S. de Souza are gratefully acknowledged. This work was supported by the Brazilian Council for Research (CNPq) through the PQ and Science Without Borders programs, the Flemish Science Foundation (FWO-Vl), the Methusalem programme of the Flemish government, and the Bilateral program (CNPq-FWO) between Flanders and Brazil. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:132506 |
Serial |
4141 |
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Permanent link to this record |
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Author |
Chaves, A.; Farias, G.A.; Peeters, F.M.; Ferreira, R. |
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Title |
The Split-operator technique for the study of spinorial wavepacket dynamics |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Communications in computational physics |
Abbreviated Journal |
Commun Comput Phys |
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Volume |
17 |
Issue |
17 |
Pages |
850-866 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The split-operator technique for wave packet propagation in quantum systems is expanded here to the case of propagatingwave functions describing Schrodinger particles, namely, charge carriers in semiconductor nanostructures within the effective mass approximation, in the presence of Zeeman effect, as well as of Rashba and Dresselhaus spin-orbit interactions. We also demonstrate that simple modifications to the expanded technique allow us to calculate the time evolution of wave packets describing Dirac particles, which are relevant for the study of transport properties in graphene. |
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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 |
000353695400010 |
Publication Date |
2015-03-24 |
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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 |
1815-2406;1991-7120; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.004 |
Times cited |
24 |
Open Access |
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Notes |
; The authors gratefully acknowledge fruitful discussions with J. M. Pereira Jr. and R. N. Costa Filho. This work was financially supported by CNPq through the INCT-NanoBioSimes and the Science Without Borders programs (contract 402955/ 2012-9), PRONEX/FUNCAP, CAPES, the Bilateral programme between Flanders and Brazil, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 2.004; 2015 IF: 1.943 |
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Call Number |
c:irua:126028 |
Serial |
3593 |
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Permanent link to this record |
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Author |
Kang, J.; Sahin, H.; Peeters, F.M. |
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Title |
Tuning carrier confinement in the MoS2/WS2 lateral heterostructure |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
119 |
Issue |
119 |
Pages |
9580-9586 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
To determine and control the spatial confinement of charge carriers is of importance for nanoscale optoelectronic device applications. Using first-principles calculations, we investigate the tunability of band alignment and Charge localization in lateral and combined lateral vertical heterostructures of MoS2 and WS2. First, we Show that a type-II to type-I band alignment transition takes place when tensile strain is applied on the WS2 region. This band alignment transition is a result of the different response of the band edge states with strain and is caused by their different wave function characters. Then we show that the presence of the grain boundary introduces localized in-gap states. The boundary at the armchair interface significantly modifies the charge distribution of the valence band maximum (VBM) state, whereas in a heterostructure with tilt grain domains both conducation band maximum (CBM) and VBM are found to be localized around the grain boundary. We also found that the thickness of the constituents in a lateral heterostructure also determines how the electrons and holes are confined. Creating combined lateral vertical heterostructures of MOS2/WS2 provides another way cif tuning the charge confinement. These results provide possible ways to tune the carrier confinement in MoS2/WS2 heterostructures, which are interesting for its practical: applications in the future. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000353930700066 |
Publication Date |
2015-04-07 |
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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 |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
73 |
Open Access |
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Notes |
; This work was supported by the Methusalem program of the Flemish government. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship and J.K. by a FWO Pegasus Marie Curie-short Fellowship. ; |
Approved |
Most recent IF: 4.536; 2015 IF: 4.772 |
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Call Number |
c:irua:126381 |
Serial |
3747 |
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Permanent link to this record |
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Author |
Çakir, D.; Kecik, D.; Sahin, H.; Durgun, E.; Peeters, F.M. |
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Title |
Realization of a p-n junction in a single layer boron-phosphide |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
17 |
Issue |
17 |
Pages |
13013-13020 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on density functional theory, we first investigate the electronic and mechanical properties of single layer boron phosphide (h-BP). Our calculations show that h-BP is a mechanically stable 2D material with a direct band gap of 0.9 eV at the K-point, promising for both electronic and optoelectronic applications. We next investigate the electron transport properties of a p-n junction constructed from single layer boron phosphide (h-BP) using the non-equilibrium Green's function formalism. The n-and p-type doping of BP are achieved by substitutional doping of B with C and P with Si, respectively. C(Si) substitutional doping creates donor (acceptor) states close to the conduction (valence) band edge of BP, which are essential to construct an efficient p-n junction. By modifying the structure and doping concentration, it is possible to tune the electronic and transport properties of the p-n junction which exhibits not only diode characteristics with a large current rectification but also negative differential resistance (NDR). The degree of NDR can be easily tuned via device engineering. |
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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 |
000354195300065 |
Publication Date |
2015-04-16 |
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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 |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
104 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government and the Bilateral program FWO-TUBITAK (under the Project No. 113T050) between Flanders and Turkey. 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. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship. E.D. acknowledges support from Bilim Akademisi – The Science Academy, Turkey under the BAGEP program. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
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Call Number |
c:irua:126394 |
Serial |
2835 |
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Permanent link to this record |
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Author |
Esfahani; Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M. |
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Title |
Structural transitions in monolayer MOS2 by lithium adsorption |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
119 |
Issue |
119 |
Pages |
10602-10609 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Based on first-principles calculations, we study the structural stability of the H and T phases of monolayer MoS2 upon Li doping. Our calculations demonstrate that it is possible to stabilize a distorted T phase of MoS2 over the H phase through adsorption of Li atoms on the MoS2 surface. Through molecular dynamics and phonon calculations, we show that the T phase of MoS2 is dynamically unstable and undergoes considerable distortions. The type of distortion depends on the concentration of adsorbed Li atoms and changes from zigzag-like to diamond-like when increasing the Li doping. There exists a substantial energy barrier to transform the stable H phase to the distorted T phases, which is considerably reduced by increasing the concentration of Li atoms. We show that it is necessary that the Li atoms adsorb on both sides of the MoS2 monolayer to reduce the barrier sufficiently. Two processes are examined that allow for such two-sided adsorption, namely, penetration through the MoS2 layer and diffusion over the MoS2 surface. We show that while there is only a small barrier of 0.24 eV for surface diffusion, the amount of energy needed to pass through a pure MoS2 layer is of the order of similar or equal to 2 eV. However, when the MoS2 layer is covered with Li atoms the amount of energy that Li atoms should gain to penetrate the layer is drastically reduced and penetration becomes feasible. |
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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 |
Washington, D.C. |
Editor |
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Language |
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Wos |
000354912200051 |
Publication Date |
2015-04-07 |
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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 |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
96 |
Open Access |
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Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl) and the Methusalem program of the Flemish government. H. S is supported by an FWO Pegasus-Long Marie Curie fellowship. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government department EWI. ; |
Approved |
Most recent IF: 4.536; 2015 IF: 4.772 |
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Call Number |
c:irua:126409 |
Serial |
3270 |
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Permanent link to this record |
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Author |
Iyikanat, F.; Sahin, H.; Senger, R.T.; Peeters, F.M. |
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Title |
Vacancy formation and oxidation characteristics of single layer TiS3 |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
119 |
Issue |
119 |
Pages |
10709-10715 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3 is a direct band gap semiconductor, and the bonding nature of the crystal is fundamentally different from other transition metal chalcogenides. The negatively charged surfaces of single layer TiS3 makes this crystal a promising material for lubrication applications. The formation energies of possible vacancies, i.e. S, Ti, TiS, and double S, are investigated via total energy optimization calculations. We found that the formation of a single S vacancy was the most likely one among the considered vacancy types. While a single S vacancy results in a nonmagnetic, semiconducting character with an enhanced band gap, other vacancy types induce metallic behavior with spin polarization of 0.3-0.8 mu(B). The reactivity of pristine and defective TiS3 crystals against oxidation was investigated using conjugate gradient calculations where we considered the interaction with atomic O, O-2, and O-3. While O-2 has the lowest binding energy with 0.05-0.07 eV, O-3 forms strong bonds stable even at moderate temperatures. The strong interaction (3.9-4.0 eV) between atomic O and TiS3 results in dissociative adsorption of some O-containing molecules. In addition, the presence of S-vacancies enhances the reactivity of the surface with atomic O, whereas it had a negative effect on the reactivity with O-2 and O-3 molecules. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000354912200063 |
Publication Date |
2015-04-28 |
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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 |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
51 |
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 Marie Curie Fellowship. RI., H.S., and R.T.S. acknowledge the support from TUBITAK through project 114F397. ; |
Approved |
Most recent IF: 4.536; 2015 IF: 4.772 |
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Call Number |
c:irua:126410 |
Serial |
3829 |
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Permanent link to this record |
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Author |
Li, L.L.; Xu, W.; Peeters, F.M. |
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Title |
Optical conductivity of topological insulator thin films |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
117 |
Issue |
117 |
Pages |
175305 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present a detailed theoretical study on the optoelectronic properties of topological insulator thin film (TITFs). The k . p approach is employed to calculate the energy spectra and wave functions for both the bulk and surface states in the TITF. With these obtained results, the optical conductivities induced by different electronic transitions among the bulk and surface states are evaluated using the energy-balance equation derived from the Boltzmann equation. We find that for Bi2Se3-based TITFs, three characteristic regimes for the optical absorption can be observed. (i) In the low radiation frequency regime (photon energy (h) over bar omega < 200 meV), the free-carrier absorption takes place due to intraband electronic transitions. An optical absorption window can be observed. (ii) In the intermediate radiation frequency regime (200 < (h) over bar omega < 300 meV), the optical absorption is induced mainly by interband electronic transitions from surface states in the valance band to surface states in the conduction band and an universal value sigma(0) = e(2) / (8<(h)over bar>) for the optical conductivity can be obtained. (iii) In the high radiation frequency regime ((h) over bar omega > 300 meV), the optical absorption can be achieved via interband electronic transitions from bulk and surface states in the valance band to bulk and surface states in the conduction band. A strong absorption peak can be observed. These interesting findings indicate that optical measurements can be applied to identify the energy regimes of bulk and surface states in the TITF. (C) 2015 AIP Publishing LLC. |
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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 |
000354984100615 |
Publication Date |
2015-05-06 |
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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 |
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 |
9 |
Open Access |
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Notes |
; This work was supported by the National Natural Science Foundation of China (Grant No. 11304316), Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province, and by the Chinese Academy of Sciences. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
c:irua:126412 |
Serial |
2473 |
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Permanent link to this record |
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Author |
Torun, E.; Sahin, H.; Singh, S.K.; Peeters, F.M. |
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Title |
Stable half-metallic monolayers of FeCl2 |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
106 |
Issue |
106 |
Pages |
192404 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The structural, electronic, and magnetic properties of single layers of Iron Dichloride (FeCl2) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl2 is 0.17 eV/unit cell more favorable than its 1H phase. The structural stability is confirmed by phonon calculations. We found that 1T-FeCl2 possess three Raman-active (130, 179, and 237 cm(-1)) and one infrared-active (279 cm(-1)) phonon branches. The electronic band dispersion of the 1T-FeCl2 is calculated using both gradient approximation of Perdew-Burke-Ernzerhof and DFT-HSE06 functionals. Both functionals reveal that the 1T-FeCl2 has a half-metallic ground state with a Curie temperature of 17 K. (C) 2015 AIP Publishing LLC. |
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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 |
000355008100020 |
Publication Date |
2015-05-13 |
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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 |
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 |
84 |
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. was supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.411; 2015 IF: 3.302 |
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Call Number |
c:irua:126411 |
Serial |
3143 |
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Permanent link to this record |
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Author |
Shylau, A.A.; Badalyan, S.M.; Peeters, F.M.; Jauho, A.P. |
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Title |
Electron polarization function and plasmons in metallic armchair graphene nanoribbons |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
205444 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Plasmon excitations in metallic armchair graphene nanoribbons are investigated using the random phase approximation. An exact analytical expression for the polarization function of Dirac fermions is obtained, valid for arbitrary temperature and doping. We find that at finite temperatures, due to the phase space redistribution among inter-band and intra-band electronic transitions in the conduction and valence bands, the full polarization function becomes independent of temperature and position of the chemical potential. It is shown that for a given width of nanoribbon there exists a single plasmon mode whose energy dispersion is determined by the graphene's fine structure constant. In the case of two Coulomb-coupled nanoribbons, this plasmon splits into in-phase and out-of-phase plasmon modes with splitting energy determined by the inter-ribbon spacing. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000355315400007 |
Publication Date |
2015-05-29 |
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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 |
1098-0121 |
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 |
13 |
Open Access |
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Notes |
; The Center for Nanostructured Graphene (CNG) is sponsored by the Danish National Research Foundation (DNRF58). The work at the University of Antwerp was supported by the Flemisch Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. S.M.B. gratefully acknowledges hospitality and support from the Department of Physics at the University of Missouri. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:126403 |
Serial |
984 |
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Permanent link to this record |
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Author |
Chen, B.; Sahin, H.; Suslu, A.; Ding, L.; Bertoni, M.I.; Peeters, F.M.; Tongay, S. |
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Title |
Environmental changes in MoTe2 excitonic dynamics by defects-activated molecular interaction |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
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Volume |
9 |
Issue |
9 |
Pages |
5326-5332 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Monolayers of group VI transition metal dichalcogenides possess direct gaps in the visible spectrum with the exception of MoTe2, where its gap is suitably located in the infrared region but its stability is of particular interest, as tellurium compounds are acutely sensitive to oxygen exposure. Here, our environmental (time-dependent) measurements reveal two distinct effects on MoTe2 monolayers: For weakly luminescent monolayers, photoluminescence signal and optical contrast disappear, as if they are decomposed, but yet remain intact as evidenced by AFM and Raman measurements. In contrast, strongly luminescent monolayers retain their optical contrast for a prolonged amount of time, while their PL peak blue-shifts and PL intensity saturates to slightly lower values. Our X-ray photoelectron spectroscopy measurements and DFT calculations suggest that the presence of defects and functionalization of these defect sites with O-2 molecules strongly dictate their material properties and aging response by changing the excitonic dynamics due to deep or shallow states that are created within the optical band gap. Presented results not only shed light on environmental effects on fundamental material properties and excitonic dynamics of MoTe2 monolayers but also highlight striking material transformation for metastable 20 systems such as WTe2, silicone, and phosphorene. |
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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 |
000355383000068 |
Publication Date |
2015-04-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1936-0851;1936-086X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.942 |
Times cited |
150 |
Open Access |
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Notes |
; This work was supported by the Arizona State University seeding program. The authors thank Hui Cai and Kedi Wu for useful discussions. We gratefully acknowledge the use of facilities at the LeRoy Eyring Center for Solid State Science at Arizona State University. This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem Foundation of the Flemish government. H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 13.942; 2015 IF: 12.881 |
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Call Number |
c:irua:126441 |
Serial |
1068 |
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Permanent link to this record |
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Author |
Zha, G.-Q.; Covaci, L.; Peeters, F.M.; Zhou, S.-P. |
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Title |
Mixed pairing symmetries and flux-induced spin current in mesoscopic superconducting loops with spin correlations |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
214504 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We numerically investigate the mixed pairing symmetries inmesoscopic superconducting loops in the presence of spin correlations by solving the Bogoliubov-de Gennes equations self-consistently. The spatial variations of the superconducting order parameters and the spontaneous magnetization are determined by the band structure. When the threaded magnetic flux turns on, the charge and spin currents both emerge and depict periodic evolution. In the case of a mesoscopic loop with dominant triplet p(x) +/- ip(y)-wave symmetry, a slight change of the chemical potential may lead to novel flux-dependent evolution patterns of the ground-state energy and the magnetization. The spin-polarized currents show pronounced quantum oscillations with fractional periods due to the appearance of energy jumps in flux, accompanied with a steplike feature of the enhanced spin current. Particularly, at some appropriate flux, the peaks of the zero-energy local density of states clearly indicate the occurrence of the odd-frequency pairing. In the case of a superconducting loop with dominant singlet d(x2-y2)-wave symmetry, the spatial profiles of the zero-energy local density of states and the magnetization show spin-dependent features on different sample diagonals. Moreover, the evolution of the flux-induced spin current always exhibits an hc/e periodicity. |
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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 |
000355647100003 |
Publication Date |
2015-06-05 |
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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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
15 |
Open Access |
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Notes |
; This work was supported by the National Natural Science Foundation of China under Grants No. 61371020 and No. 61271163, by the Visiting Scholar Program of Shanghai Municipal Education Commission, and by the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:126433 |
Serial |
2089 |
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Permanent link to this record |
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Author |
Szaszko-Bogar, V.; Peeters, F.M.; Foeldi, P. |
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Title |
Oscillating spin-orbit interaction in two-dimensional superlattices : sharp transmission resonances and time-dependent spin-polarized currents |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
235311 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We consider ballistic transport through a lateral, two-dimensional superlattice with experimentally realizable, sinusoidally oscillating, Rashba-type spin-orbit interaction (SOI). The periodic structure of the rectangular lattice produces a spin-dependent miniband structure for static SOI. Using Floquet theory, transmission peaks are shown to appear in themini-bandgaps as a consequence of the additional, time-dependent SOI. A detailed analysis shows that this effect is due to the generation of harmonics of the driving frequency, via which, e.g., resonances that cannot be excited in the case of static SOI become available. Additionally, the transmitted current shows space-and time-dependent partial spin polarization, in other words, polarization waves propagate through the superlattice. |
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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 |
000355956500003 |
Publication Date |
2015-06-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
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Notes |
; This work was partially supported by the European Union and the European Social Fund through Projects No. TAMOP-4.2.2.C-11/1/KONV-2012-0010 and No. TAMOP-4.2.2.A-11/1/KONV-2012-0060, and by the Hungarian Scientific Research Fund (OTKA) under Contracts No. T81364 and No. 116688. The ELI-ALPS Project (GOP-1.1.1-12/B-2012-0001) is supported by the European Union and cofinanced by the European Regional Development Fund. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:126432 |
Serial |
2534 |
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Permanent link to this record |
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Author |
Aierken, Y.; Sahin, H.; Iyikanat, F.; Horzum, S.; Suslu, A.; Chen, B.; Senger, R.T.; Tongay, S.; Peeters, F.M. |
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Title |
Portlandite crystal : bulk, bilayer, and monolayer structures |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
245413 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ca(OH)(2) crystals, well known as portlandite, are grown in layered form, and we found that they can be exfoliated on different substrates. We performed first principles calculations to investigate the structural, electronic, vibrational, and mechanical properties of bulk, bilayer, and monolayer structures of this material. Different from other lamellar structures such as graphite and transition-metal dichalcogenides, intralayer bonding in Ca(OH)(2) is mainly ionic, while the interlayer interaction remains a weak dispersion-type force. Unlike well-known transition-metal dichalcogenides that exhibit an indirect-to-direct band gap crossover when going from bulk to a single layer, Ca(OH)(2) is a direct band gap semiconductor independent of the number layers. The in-plane Young's modulus and the in-plane shear modulus of monolayer Ca(OH)(2) are predicted to be quite low while the in-plane Poisson ratio is larger in comparison to those in the monolayer of ionic crystal BN. We measured the Raman spectrum of bulk Ca(OH)(2) and identified the high-frequency OH stretching mode A(1g) at 3620 cm(-1). In this study, bilayer and monolayer portlandite [Ca(OH)(2)] are predicted to be stable and their characteristics are analyzed in detail. Our results can guide further research on ultrathin hydroxites. |
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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 |
000356135600007 |
Publication Date |
2015-06-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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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 |
29 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:126983 |
Serial |
2675 |
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Permanent link to this record |
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Author |
Zhao, C.X.; Xu, W.; Li, L.L.; Zhang, C.; Peeters, F.M. |
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Title |
Terahertz plasmon-polariton modes in graphene driven by electric field inside a Fabry-Perot cavity |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
117 |
Issue |
117 |
Pages |
223104 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present a theoretical study on plasmon-polariton modes in graphene placed inside an optical cavity and driven by a source-to-drain electric field. The electron velocity and electron temperature are determined by solving self-consistently the momentum-and energy-balance equations in which electron interactions with impurities, acoustic-, and optic-phonons are included. Based on many-body self-consistent field theory, we develop a tractable approach to study plasmon-polariton in an electron gas system. We find that when graphene is placed inside a Fabry-Perot cavity, two branches of the plasmon-polariton modes can be observed and these modes are very much optic-or plasmon-like. The frequencies of these modes depend markedly on driving electric field especially at higher resonant frequency regime. Moreover, the plasmon-polariton frequency in graphene is in terahertz (THz) bandwidth and can be tuned by changing the cavity length, gate voltage, and driving electric field. This work is pertinent to the application of graphene-based structures as tunable THz plasmonic devices. (C) 2015 AIP Publishing LLC. |
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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 |
000356176100004 |
Publication Date |
2015-06-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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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 |
13 |
Open Access |
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Notes |
; This work was supported by the Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province, and by the Chinese Academy of Sciences. F.M.P. was a specially appointed Professor for foreign expert at the Chinese Academy of Sciences. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
c:irua:127076 |
Serial |
3507 |
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Permanent link to this record |
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Author |
Berdiyorov, G.R.; Bahlouli, H.; Peeters, F.M. |
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Title |
Theoretical study of electronic transport properties of a graphene-silicene bilayer |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
117 |
Issue |
117 |
Pages |
225101 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Electronic transport properties of a graphene-silicene bilayer system are studied using density-functional theory in combination with the nonequilibrium Green's function formalism. Depending on the energy of the electrons, the transmission can be larger in this system as compared to the sum of the transmissions of separated graphene and silicene monolayers. This effect is related to the increased electron density of states in the bilayer sample. At some energies, the electronic states become localized in one of the layers, resulting in the suppression of the electron transmission. The effect of an applied voltage on the transmission becomes more pronounced in the layered sample as compared to graphene due to the larger variation of the electrostatic potential profile. Our findings will be useful when creating hybrid nanoscale devices where enhanced transport properties will be desirable. (C) 2015 AIP Publishing LLC. |
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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 |
000356176100040 |
Publication Date |
2015-06-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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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 |
10 |
Open Access |
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Notes |
; H. B. and F. M. P. acknowledge support from King Fahd University of Petroleum and Minerals, Saudi Arabia, under the RG1329-1 and RG1329-2 DSR Projects. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
c:irua:127075 |
Serial |
3611 |
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Permanent link to this record |
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Author |
Grujić, M.M.; Tadic, M.Z.; Peeters, F.M. |
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Title |
Chiral properties of topological-state loops |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
245432 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The angular momentum quantization of chiral gapless modes confined to a circularly shaped interface between two different topological phases is investigated. By examining several different setups, we show analytically that the angular momentum of the topological modes exhibits a highly chiral behavior, and can be coupled to spin and/or valley degrees of freedom, reflecting the nature of the interface states. A simple general one-dimensional model, valid for arbitrarily shaped loops, is shown to predict the corresponding energies and the magnetic moments. These loops can be viewed as building blocks for artificial magnets with tunable and highly diverse properties. |
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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 |
000356928200005 |
Publication Date |
2015-06-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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 |
6 |
Open Access |
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Notes |
; This work was supported by the Ministry of Education, Science and Technological Development (Serbia), and the Fonds Wetenschappelijk Onderzoek (Belgium). ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:127039 |
Serial |
357 |
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Permanent link to this record |
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Author |
Shakouri, K.; Simchi, H.; Esmaeilzadeh, M.; Mazidabadi, H.; Peeters, F.M. |
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Title |
Tunable spin and charge transport in silicene nanoribbons |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
92 |
Issue |
92 |
Pages |
035413 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the tight-binding formalism, we study spin and charge transport through a zigzag silicene ribbon subject to an external electric field E-z. The effect of an exchange field M-z is also taken into account and its consequences on the band structure as well as spin transport are evaluated. We show that the band structure lacks spin inversion symmetry in the presence of intrinsic spin-orbit interaction in combination of E-z and M-z fields. Our quantum transport calculations indicate that for certain energy ranges of the incoming electrons the silicene ribbon can act as a controllable high-efficiency spin polarizer. The polarization maxima occur simultaneously with the van Hove singularities of the local density of states. In this case, the combination of electric and exchange fields is the key to achieving nearly perfect spin polarization, which also leads to the appearance of additional narrow plateaus in the quantum conductance. Moreover, we demonstrate that the output current still remains completely spin-polarized for low-energy carriers even when a few edge vacancies are present. |
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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 |
000357806900004 |
Publication Date |
2015-07-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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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 |
70 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:127099 |
Serial |
3746 |
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Permanent link to this record |
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Author |
Berdiyorov, G.; Harrabi, K.; Mehmood, U.; Peeters, F.M.; Tabet, N.; Zhang, J.; Hussein, I.A.; McLachlan, M.A. |
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Title |
Derivatization and diffusive motion of molecular fullerenes : ab initio and atomistic simulations |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
118 |
Issue |
118 |
Pages |
025101 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first principles density functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of derivatization on the electronic and transport properties of C-60 fullerene. As a typical example, we consider [6,6]-phenyl-C-61-butyric acid methyl ester (PCBM), which forms one of the most efficient organic photovoltaic materials in combination with electron donating polymers. Extra peaks are observed in the density of states (DOS) due to the formation of new electronic states localized at/near the attached molecule. Despite such peculiar behavior in the DOS of an isolated molecule, derivatization does not have a pronounced effect on the electronic transport properties of the fullerene molecular junctions. Both C-60 and PCBM show the same response to finite voltage biasing with new features in the transmission spectrum due to voltage induced delocalization of some electronic states. We also study the diffusive motion of molecular fullerenes in ethanol solvent and inside poly(3-hexylthiophene) lamella using reactive molecular dynamics simulations. We found that the mobility of the fullerene reduces considerably due to derivatization; the diffusion coefficient of C-60 is an order of magnitude larger than the one for PCBM. (c) 2015 AIP Publishing LLC. |
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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 |
000357961000036 |
Publication Date |
2015-07-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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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 |
2 |
Open Access |
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Notes |
; K.H., U.M. and I.A.H. would like to thank the National Science, Technology and Innovation Program of KACST for funding this research under Project No. 12-ENE2379-04. They also acknowledge support from KFUPM and Research Institute. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
c:irua:127098 |
Serial |
652 |
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Permanent link to this record |
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Author |
Shakouri, K.; Peeters, F.M. |
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Title |
Spin- and pseudospin-polarized quantum Hall liquids in HgTe quantum wells |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
92 |
Issue |
92 |
Pages |
045416 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A Hg(Cd)Te insulator heterostructure hosts a two-dimensional electron system that can simulate the physics of Dirac fermions with only a single valley. We investigate the magnetotransport properties of this structure and show that, unlike most two-dimensional crystals with spin and valley coupled levels, the Shubnikov-de Haas oscillations exhibit a high spin polarization in the absence of any valley degree of freedom. This effect can be observed using magnetospectroscopy measurements for quantum well thicknesses corresponding to either the topologically trivial or quantum spin Hall phases. The pseudospin texture of the electrons near the Fermi level is also studied and we show that a tunable pseudospin-polarized quantum Hall liquid can only be observed for thicknesses corresponding to the inverted regime. |
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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 |
000358032000002 |
Publication Date |
2015-07-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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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 |
3 |
Open Access |
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|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:127097 |
Serial |
3077 |
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Permanent link to this record |
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Author |
da Costa, D.R.; Chaves, A.; Sena, S.H.R.; Farias, G.A.; Peeters, F.M. |
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Title |
Valley filtering using electrostatic potentials in bilayer graphene |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
92 |
Issue |
92 |
Pages |
045417 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Propagation of an electron wave packet through a quantum point contact (QPC) defined by electrostatic gates in bilayer graphene is investigated. The gates provide a bias between the layers, in order to produce an energy gap. If the gates on both sides of the contact produce the same bias, steps in the electron transmission probability are observed, as in the usual QPC. However, if the bias is inverted on one of the sides of the QPC, only electrons belonging to one of the Dirac valleys are allowed to pass, which provides a very efficient valley filtering. |
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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 |
000358253200009 |
Publication Date |
2015-07-20 |
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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 |
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 |
47 |
Open Access |
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Notes |
; This work was financially supported by CNPq, under PNPD and PRONEX/FUNCAP grants; the CAPES Foundation under ProcessNo. BEX7178/13-1; the Bilateral programme between Flanders and Brazil; the Flemish Science Foundation (FWOVl); and the Brazilian program Science Without Borders (CsF). ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:127152 |
Serial |
3833 |
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Permanent link to this record |
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Author |
Tahir, M.; Vasilopoulos, P.; Peeters, F.M. |
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Title |
Magneto-optical transport properties of monolayer phosphorene |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
92 |
Issue |
92 |
Pages |
045420 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electronic properties of monolayer phosphorene are exotic due to its puckered structure and large intrinsic direct band gap. We derive and discuss its band structure in the presence of a perpendicular magnetic field. Further, we evaluate the magneto-optical Hall and longitudinal optical conductivities as functions of temperature, magnetic field, and Fermi energy, and show that they are strongly influenced by the magnetic field. The imaginary part of the former and the real part of the latter exhibit regular interband oscillations as functions of the frequency omega in the range (h) over bar omega similar to 1.5-2 eV. Strong intraband responses in the latter and weak ones in the former occur at much lower frequencies. The magneto-optical response can be tuned in the microwave-to-terahertz and visible frequency ranges in contrast with a conventional two-dimensional electron gas or graphene in which the response is limited to the terahertz regime. This ability to isolate carriers in an anisotropic structure may make phosphorene a promising candidate for new optical devices. |
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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 |
000358373600003 |
Publication Date |
2015-07-23 |
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Series Title |
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Series Volume |
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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 |
68 |
Open Access |
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Notes |
; This work was supported by the 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; 2015 IF: 3.736 |
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Call Number |
c:irua:127192 |
Serial |
1903 |
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Permanent link to this record |