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Author |
Sobrino Fernandez, M.; Misko, V.R.; Peeters, F.M. |
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Title |
Self-assembly of Janus particles confined in a channel |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : E : statistical, nonlinear, and soft matter physics |
Abbreviated Journal |
Phys Rev E |
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Volume |
89 |
Issue |
2 |
Pages |
022306-6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Janus particles present an important class of building blocks for directional assembly. These are compartmentalized colloids with two different hemispheres. Here, we consider a two-dimensional model of Janus disks consisting of a hydrophobic semicircle and an electro-negatively charged one. Placed in a solution, the hydrophobic sides will attract each other while the charged sides will give rise to a repulsive force. Using molecular dynamics simulations, we study the morphology of these particles when confined in a channel-like environment using a one dimensional harmonic confinement potential. The interest to this system is first of all due to the fact that it could serve as a simple model for membrane formation. Indeed, the recently synthesized new class of artificial amphiphiles, known as Janus dendrimers, were shown to self-assemble in bilayer structures mimicking biological membranes. In turn, Janus particles that combine the amphiphilicity and colloidal rigidity serve as a good model for Janus dendrimers. A variety of ordered membrane-like morphologies are found consisting of single and multiple chain configurations with different orientations of the particles with respect to each other that we summarize in a phase diagram. |
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Publisher |
American Institute of Physics |
Place of Publication |
Woodbury (NY) |
Editor |
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Language |
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Wos |
000332179900009 |
Publication Date |
2014-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1539-3755;1550-2376; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
11 |
Open Access |
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Notes  |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and by the “Odysseus” program of the Flemish government and FWO-Vl. ; |
Approved |
Most recent IF: 2.366; 2014 IF: 2.288 |
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Call Number |
UA @ lucian @ c:irua:115858 |
Serial |
2971 |
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Author |
Nelissen, K.; Partoens, B.; Peeters, F.M. |
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Title |
Influence of an ellipsoid on the angular order in a two-dimensional cluster |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
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Volume |
84 |
Issue |
3 |
Pages |
031405,1-031405,6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The influence of an ellipsoid on the angular order of two-dimensional classical clusters is investigated through Brownian dynamics simulations. We found the following: (1) The presence of an ellipsoid does not influence the start of the angular melting, but reduces the rate at which the inner rings can rotate with respect to each other. (2) Even a small eccentricity of the ellipsoid leads to a stabilization of the angular order of the system. (3) Depending on the position of the ellipsoid in the cluster, a reentrant behavior in the angular order is observed before full radial melting of the cluster sets in. (4) The ellipsoid can lead to a two-step angular melting process: First, the rotation of the inner rings with respect to each other is hindered by the ellipsoid, but on further increasing the kinetic energy of the system, the ellipsoid just starts to behave as a spherical particle with different mobility. The effect of an ellipsoid on the molten system does not depend crucially on the interparticle interaction, but a softer parabolic confinement reduces the angular stabilization. |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000296495000007 |
Publication Date |
2011-09-20 |
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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 |
1539-3755;1550-2376; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.366 |
Times cited |
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Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and CNPq. ; |
Approved |
Most recent IF: 2.366; 2011 IF: 2.255 |
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Call Number |
UA @ lucian @ c:irua:93612 |
Serial |
1615 |
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Author |
Berdiyorov, G.R.; Milošević, M.V.; Latimer, M.L.; Xiao, Z.L.; Kwok, W.K.; Peeters, F.M. |
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Title |
Large magnetoresistance oscillations in mesoscopic superconductors due to current-excited moving vortices |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
109 |
Issue |
5 |
Pages |
057004 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We show in the case of a superconducting Nb ladder that a mesoscopic superconductor typically exhibits magnetoresistance oscillations whose amplitude and temperature dependence are different from those stemming from the Little-Parks effect. We demonstrate that these large resistance oscillations (as well as the monotonic background on which they are superimposed) are due to current-excited moving vortices, where the applied current in competition with the oscillating Meissner currents imposes or removes the barriers for vortex motion in an increasing magnetic field. Because of the ever present current in transport measurements, this effect should be considered in parallel with the Little-Parks effect in low-critical temperature (T-c) samples, as well as with recently proposed thermal activation of dissipative vortex-antivortex pairs in high-T-c samples. |
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Corporate Author |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000306994900024 |
Publication Date |
2012-07-31 |
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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 |
0031-9007;1079-7114; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
65 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP) (theory) and by the U. S. Department of Energy (DOE) Award No. DE-FG02-06ER46334 (experiment). G. R. B. acknowledges individual grant from FWO-Vl. W. K. K. acknowledges support from DOE BES under Contract No. DE-AC02-06CH11357, which also funds Argonne's Center for Nanoscale Materials (CNM) where the focused-ion-beam milling was performed. ; |
Approved |
Most recent IF: 8.462; 2012 IF: 7.943 |
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Call Number |
UA @ lucian @ c:irua:100832 |
Serial |
1780 |
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Author |
Latimer, M.L.; Berdiyorov, G.R.; Xiao, Z.L.; Kwok, W.K.; Peeters, F.M. |
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Title |
Vortex interaction enhanced saturation number and caging effect in a superconducting film with a honeycomb array of nanoscale holes |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
85 |
Issue |
1 |
Pages |
012505-012505,4 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electrical transport properties of a MoGe thin film with a honeycomb array of nanoscale holes are investigated. The critical current of the system shows nonmatching anomalies as a function of applied magnetic field, enabling us to distinguish between multiquanta vortices trapped in the holes and interstitial vortices located between the holes. The number of vortices trapped in each hole is found to be larger than the saturation number predicted for an isolated hole and shows a nonlinear field dependence, leading to the caging effect as predicted from the Ginzburg-Landau (GL) theory. Our experimental results are supplemented by numerical simulations based on the GL theory. |
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Corporate Author |
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Place of Publication |
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Editor |
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Wos |
000299867200001 |
Publication Date |
2012-01-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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 |
41 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP) (theory) and by the US Department of Energy (DOE) Grant No. DE-FG02-06ER46334 (experiment). G. R. B. acknowledges an individual grant from FWO-Vl. W. K. K. acknowledges support from DOE BES under Contract No. DE-AC02-06CH11357, which also funds Argonne's Center for Nanoscale Materials (CNM), where the focused-ion-beam milling was performed. M.L.L was a recipient of the NIU/ANL Distinguished Graduate Fellowship. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:96224 |
Serial |
3866 |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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Title |
Buckled circular monolayer graphene : a graphene nano-bowl |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
23 |
Issue |
4 |
Pages |
045002-045002,8 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the stability of circular monolayer graphene subjected to a radial load using non-equilibrium molecular dynamics simulations. When monolayer graphene is radially stressed, after some small circular strain (~0.4%) it buckles and bends into a new bowl-like shape. Young's modulus is calculated from the linear relation between stress and strain before the buckling threshold, which is in agreement with experimental results. The prediction of elasticity theory for the buckling threshold of a radially stressed plate is presented and its results are compared to the one of our atomistic simulation. The Jarzynski equality is used to estimate the difference between the free energy of the non-compressed states and the buckled states. From a calculation of the free energy we obtain the optimum radius for which the system feels the minimum boundary stress. |
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Corporate Author |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000286142800003 |
Publication Date |
2010-12-16 |
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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 |
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 |
27 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 2.649; 2011 IF: 2.546 |
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Call Number |
UA @ lucian @ c:irua:88043 |
Serial |
259 |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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Title |
Effect of grain boundary on the buckling of graphene nanoribbons |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
100 |
Issue |
10 |
Pages |
101905-101905,4 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The buckling of graphene nano-ribbons containing a grain boundary is studied using atomistic simulations where free and supported boundary conditions are invoked. We consider the buckling transition of two kinds of grain boundaries with special symmetry. When graphene contains a large angle grain boundary with theta = 21.8 degrees, the buckling strains are larger than those of perfect graphene when the ribbons with free (supported) boundary condition are subjected to compressive tension parallel (perpendicular) to the grain boundary. This is opposite for the results of theta = 32.2 degrees. The shape of the deformations of the buckled graphene nanoribbons depends on the boundary conditions, the presence of the particular used grain boundaries, and the direction of applied in-plane compressive tension. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3692573] |
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Corporate Author |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000301655500021 |
Publication Date |
2012-03-06 |
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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 |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
18 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 3.411; 2012 IF: 3.794 |
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Call Number |
UA @ lucian @ c:irua:97794 |
Serial |
809 |
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Author |
Ao, Z.M.; Peeters, F.M. |
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Title |
Electric field: A catalyst for hydrogenation of graphene |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
96 |
Issue |
25 |
Pages |
3 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Due to the importance of hydrogenation of graphene for several applications, we present an alternative approach to hydrogenate graphene based on density functional theory calculations. We find that a negative perpendicular electric field F can act as a catalyst to reduce the energy barrier for molecular H<sub>2</sub> dissociative adsorption on graphene. Increasing -F above 0.02 a.u. (1 a.u.=5.14×10<sup>11</sup> V/m), this hydrogenation process occurs smoothly without any potential barrier. |
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Corporate Author |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000279168100052 |
Publication Date |
2010-06-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
88 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 3.411; 2010 IF: 3.841 |
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Call Number |
UA @ lucian @ c:irua:83924 |
Serial |
881 |
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Author |
Kishore, V.V.R.; Partoens, B.; Peeters, F.M. |
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Title |
Electronic structure and optical absorption of GaAs/AlxGa1-xAs and AlxGa1-xAs/GaAs core-shell nanowires |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
82 |
Issue |
23 |
Pages |
235425-235425,9 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electronic structure of GaAs/AlxGa1−xAs and AlxGa1−xAs/GaAs core-shell nanowires grown in the [001] direction is studied. The k⋅p method with the 6×6 Kohn-Lüttinger Hamiltonian, taking into account the split-off band is used. The variation in the energy level dispersion, the spinor contribution to the ground state and the optical interband absorption are studied. For some range of parameters the top of the valence band exhibits a camelback structure which results in an extra peak in the optical absorption. |
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Corporate Author |
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Place of Publication |
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Wos |
000286769100008 |
Publication Date |
2010-12-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
23 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
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Call Number |
UA @ lucian @ c:irua:86911 |
Serial |
1010 |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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Title |
Graphene nanoribbons subjected to axial stress |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
82 |
Issue |
8 |
Pages |
085432-085432,6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Atomistic simulations are used to study the bending of rectangular graphene nanoribbons subjected to axial stress both for free boundary and supported boundary conditions. The shapes of the deformations of the buckled graphene nanoribbons, for small values of the stress, are sine waves where the number of nodal lines depend on the longitudinal size of the system and the applied boundary condition. The buckling strain for the supported boundary condition is found to be independent of the longitudinal size and estimated to be 0.86%. From a calculation of the free energy at finite temperature we find that the equilibrium projected two-dimensional area of the graphene nanoribbon is less than the area of a flat sheet. At the optimum length the boundary strain for the supported boundary condition is 0.48%. |
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Place of Publication |
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Language |
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Wos |
000281065100007 |
Publication Date |
2010-08-20 |
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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 |
92 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
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Call Number |
UA @ lucian @ c:irua:84583 |
Serial |
1373 |
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Author |
Vagov, A.V.; Shanenko, A.A.; Milošević, M.V.; Axt, V.M.; Peeters, F.M. |
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Title |
Extended Ginzburg-Landau formalism : systematic expansion in small deviation from the critical temperature |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
85 |
Issue |
1 |
Pages |
014502-014502,17 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Based on the Gor'kov formalism for a clean s-wave superconductor, we develop an extended version of the single-band Ginzburg-Landau (GL) theory by means of a systematic expansion in the deviation from the critical temperature T(c), i.e., tau = 1 – T/T(c). We calculate different contributions to the order parameter and the magnetic field: the leading contributions (proportional to tau(1/2) in the order parameter and. t in the magnetic field) are controlled by the standard GL theory, while the next-to-leading terms (proportional to tau(3/2) in the gap and proportional to tau(2) in the magnetic field) constitute the extended GL (EGL) approach. We derive the free-energy functional for the extended formalism and the corresponding expression for the current density. To illustrate the usefulness of our formalism, we calculate, in a semianalytical form, the temperature-dependent correction to the GL parameter at which the surface energy becomes zero, and analytically, the temperature dependence of the thermodynamic critical field. We demonstrate that the EGL formalism is not just a mathematical extension to the theory: variations of both the gap and the thermodynamic critical field with temperature calculated within the EGL theory are found in very good agreement with the full BCS results down to low temperatures, which dramatically improves the applicability of the formalism compared to its standard predecessor. |
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Place of Publication |
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Language |
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Wos |
000298985100002 |
Publication Date |
2012-01-10 |
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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 |
36 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). A. V. V. is grateful to V. Zalipaev for important comments. A. A. S. thanks W. Pogosov for helpful notes. Discussions with E. H. Brandt and A. Perali are appreciated. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:96232 |
Serial |
1155 |
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Author |
Vodolazov, D.Y.; Peeters, F.M. |
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Title |
Strong influence of nonlocal nonequilibrium effects on the dynamics of the order parameter in a phase-slip center: ring studies |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
81 |
Issue |
18 |
Pages |
184521,1-184521,7 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We study the influence of the inelastic relaxation time τ̃E of the quasiparticle distribution function f(E) on the phase slip process in quasi-one-dimensional superconducting rings at a temperature close to the critical temperature Tc. We find that the initial time of growth of the order parameter |Δ| in the phase slip core after the phase slip is a nonmonotonic function of τ̃E which has a maximum at τ̃E≃τ̃GL=πℏ/8kB(Tc−T) and has a tendency to saturate for large τ̃E⪢τ̃GL. The effective heating of the electron subsystem due to the increase in |Δ| in the phase slip center together with the above effect result in a nonmonotonic dependence of the number of subsequent phase slips on τ̃E in rings of relatively large radius (in which each phase slip reduces the current density to a small fraction of its initial value). During the phase slip process the order parameter distribution has two peaks near the phase slip core due to the diffusion of the nonequilibrium quasiparticles from that region. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000278141800100 |
Publication Date |
2010-05-19 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
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 |
5 |
Open Access |
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). D.Y.V. also acknowledges support from the Russian Foundation for Basic Research, Federal Target Programme “Scientific and scientific-pedagogical personnel of innovative Russia in 2009-2013” and Dynasty Foundation. ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
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| |
Call Number |
UA @ lucian @ c:irua:83305 |
Serial |
3182 |
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| Permanent link to this record |
| |
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| |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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| |
Title |
Lattice thermal properties of graphane : thermal contraction, roughness, and heat capacity |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
83 |
Issue |
23 |
Pages |
235437-235437,6 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Using atomistic simulations, we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene, we found that (i) hydrogenated graphene has a larger thermal contraction, (ii) the roughness exponent at room temperature is smaller, i.e., ≃ 1.0 versus ≃ 1.2 for graphene, (iii) the wavelengths of the induced ripples in graphane cover a wide range corresponding to length scales in the range 30125 Å at room temperature, and (iv) the heat capacity of graphane is estimated to be 29.32±0.23 J/mol K, which is 14.8% larger than that for graphene, i.e., 24.98±0.14 J/mol K. Above 1500 K, we found that graphane buckles when its edges are supported in the x-y plane. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000292253400011 |
Publication Date |
2011-06-30 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
42 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgium Science Policy (IAP). ; |
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
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| |
Call Number |
UA @ lucian @ c:irua:90921 |
Serial |
1803 |
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| Permanent link to this record |
| |
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| |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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| |
Title |
Strain-engineered graphene through a nanostructured substrate : 2 : pseudomagnetic fields |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
85 |
Issue |
19 |
Pages |
195446-195446,6 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The strain-induced pseudomagnetic field in supported graphene deposited on top of a nanostructured substrate is investigated by using atomistic simulations. A step, an elongated trench, a one-dimensional barrier, a spherical bubble, a Gaussian bump, and a Gaussian depression are considered as support structures for graphene. From the obtained optimum configurations we found very strong induced pseudomagnetic fields which can reach up to similar to 1000 T due to the strain-induced deformations in the supported graphene. Different magnetic confinements with controllable geometries are found by tuning the pattern of the substrate. The resulting induced magnetic fields for graphene on top of a step, barrier, and trench are calculated. In contrast to the step and trench the middle part of graphene on top of a barrier has zero pseudomagnetic field. This study provides a theoretical background for designing magnetic structures in graphene by nanostructuring substrates. We found that altering the radial symmetry of the deformation changes the sixfold symmetry of the induced pseudomagnetic field. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000304394800013 |
Publication Date |
2012-05-23 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
31 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the ESF EUROCORE program EuroGRAPHENE: CONGRAN. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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| |
Call Number |
UA @ lucian @ c:irua:98943 |
Serial |
3167 |
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| Permanent link to this record |
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| |
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Author |
Berdiyorov, G.R.; Chao, X.H.; Peeters, F.M.; Wang, H.B.; Moshchalkov, V.V.; Zhu, B.Y. |
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| |
Title |
Magnetoresistance oscillations in superconducting strips : a Ginzburg-Landau study |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
86 |
Issue |
22 |
Pages |
224504-224508 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Within the time-dependent Ginzburg-Landau theory we study the dynamic properties of current-carrying superconducting strips in the presence of a perpendicular magnetic field. We found pronounced voltage peaks as a function of the magnetic field, the amplitude of which depends both on sample dimensions and external parameters. These voltage oscillations are a consequence of moving vortices, which undergo alternating static and dynamic phases. At higher fields or for high currents, the continuous motion of vortices is responsible for the monotonic background on which the resistance oscillations due to the entry of additional vortices are superimposed. Mechanisms for such vortex-assisted resistance oscillations are discussed. Qualitative changes in the magnetoresistance curves are observed in the presence of random defects, which affect the dynamics of vortices in the system. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000312064300004 |
Publication Date |
2012-12-10 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
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 |
31 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the ESF-NES program. G. R. B. acknowledges support from FWO-Vl. B.Y.Z. acknowledges the support from the MOST 973 Projects No. 2011CBA00110 and No. 2009CB930803, and the National Natural Science Foundation of China. V. V. M. acknowledges support from the Methusalem Funding by the Flemish Government. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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| |
Call Number |
UA @ lucian @ c:irua:105969 |
Serial |
1930 |
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| Permanent link to this record |
| |
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Author |
Covaci, L.; Peeters, F.M. |
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| |
Title |
Superconducting proximity effect in graphene under inhomogeneous strain |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
84 |
Issue |
24 |
Pages |
241401-241401,4 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The interplay between quantum Hall states and Cooper pairs is usually hindered by the suppression of the superconducting state due to the strong magnetic fields needed to observe the quantum Hall effect. From this point of view, graphene is special since it allows the creation of strong pseudomagnetic fields due to strain. We show that in a Josephson junction made of strained graphene, Cooper pairs will diffuse into the strained region. The pair correlation function will be sublattice polarized due to the polarization of the local density of states in the zero pseudo-Landau level. We uncover two regimes: (1) one in which the cyclotron radius is larger than the junction length, in which case the supercurrent will be enhanced, and (2) the long junction regime where the supercurrent is strongly suppressed because the junction becomes an insulator. In the latter case quantized Hall states form and Andreev scattering at the normal/superconducting interface will induce edge states. Our numerical calculation has become possible due to an extension of the Chebyshev-Bogoliubovde Gennes method to computations on video cards (GPUs). |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000297766600003 |
Publication Date |
2011-12-06 |
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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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
27 |
Open Access |
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Euro GRAPHENE project CONGRAN. Discussions with Andrey Chaves are gratefully acknowledged. ; |
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
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| |
Call Number |
UA @ lucian @ c:irua:93962 |
Serial |
3364 |
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| Permanent link to this record |
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Author |
Milovanović, S.P.; Peeters, F.M. |
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Title |
Strain controlled valley filtering in multi-terminal graphene structures |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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| |
Volume |
109 |
Issue |
109 |
Pages |
203108 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Valley-polarized currents can be generated by local straining of multi-terminal graphene devices. The pseudo-magnetic field created by the deformation allows electrons from only one valley to transmit, and a current of electrons from a single valley is generated at the opposite side of the locally strained region. We show that valley filtering is most effective with bumps of a certain height and width. Despite the fact that the highest contribution to the polarized current comes from electrons from the lowest sub-band, contributions of other sub-bands are not negligible and can significantly enhance the output current. Published by AIP Publishing. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
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Wos |
000388000000049 |
Publication Date |
2016-11-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.411 |
Times cited |
50 |
Open Access |
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN. ; |
Approved |
Most recent IF: 3.411 |
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| |
Call Number |
UA @ lucian @ c:irua:139165 |
Serial |
4463 |
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| Permanent link to this record |
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Author |
Milovanovic, S.P.; Peeters, F.M. |
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| |
Title |
Strained graphene Hall bar |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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| |
Volume |
29 |
Issue |
29 |
Pages |
075601 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The effects of strain, induced by a Gaussian bump, on the magnetic field dependent transport properties of a graphene Hall bar are investigated. The numerical simulations are performed using both classical and quantum mechanical transport theory and we found that both approaches exhibit similar characteristic features. The effects of the Gaussian bump are manifested by a decrease of the bend resistance, RB, around zero-magnetic field and the occurrence of side-peaks in RB. These features are explained as a consequence of bump-assisted scattering of electrons towards different terminals of the Hall bar. Using these features we are able to give an estimate of the size of the bump. Additional oscillations in RB are found in the quantum description that are due to the population/depopulation of Landau levels. The bump has a minor influence on the Hall resistance even for very high values of the pseudo-magnetic field. When the bump is placed outside the center of the Hall bar valley polarized electrons can be collected in the leads. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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| |
Language |
|
Wos |
000391584900001 |
Publication Date |
2016-12-24 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.649 |
Times cited |
12 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN. ; |
Approved |
Most recent IF: 2.649 |
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| |
Call Number |
UA @ lucian @ c:irua:140381 |
Serial |
4464 |
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| Permanent link to this record |
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Author |
Shakouri, K.; Masir, M.R.; Jellal, A.; Choubabi, E.B.; Peeters, F.M. |
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Title |
Effect of spin-orbit couplings in graphene with and without potential modulation |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
88 |
Issue |
11 |
Pages |
115408-115409 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the effect of Rashba and intrinsic spin-orbit couplings on the electronic properties and spin configurations of Dirac fermions confined in: (i) a flat graphene sheet, (ii) a graphene wire with p-n-p structure, and (iii) a superlattice of graphene wires. The interplay between the spin-orbit interaction mechanisms breaks the electron-hole symmetry and the spin configuration induced by Rashba spin-orbit coupling lacks inversion symmetry in k space. We show that the Rashba spin-orbit interaction doubles the Fabry-Perot resonant modes in the transmission spectrum of a graphene wire and opens new channels for the electron transmission. Moreover, it leads to the appearance of spin split extra Dirac cones in the energy spectrum of a graphene superlattice. It is shown that the spin of the electrons and holes confined in a flat graphene sheet is always perpendicular to their motion while this is not the case for the other nanostructures. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000323944600005 |
Publication Date |
2013-09-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
36 |
Open Access |
|
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN. The generous support provided by the Saudi Center for Theoretical Physics (SCTP) is highly appreciated by A.J. and E.B.C. They also thank the Deanship of Scientific Research at King Faisal University for funding this work under the Project No. 130193. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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| |
Call Number |
UA @ lucian @ c:irua:110716 |
Serial |
836 |
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| Permanent link to this record |
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Author |
Torun, E.; Sahin, H.; Chaves, A.; Wirtz, L.; Peeters, F.M. |
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Title |
Ab initio and semiempirical modeling of excitons and trions in monolayer TiS3 |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
98 |
Issue |
7 |
Pages |
075419 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We explore the electronic and the optical properties of monolayer TiS3, which shows in-plane anisotropy and is composed of a chain-like structure along one of the lattice directions. Together with its robust direct band gap, which changes very slightly with stacking order and with the thickness of the sample, the anisotropic physical properties of TiS3 make the material very attractive for various device applications. In this study, we present a detailed investigation on the effect of the crystal anisotropy on the excitons and the trions of the TiS3 monolayer. We use many-body perturbation theory to calculate the absorption spectrum of anisotropic TiS3 monolayer by solving the Bethe-Salpeter equation. In parallel, we implement and use a Wannier-Mott model for the excitons that takes into account the anisotropic effective masses and Coulomb screening, which are obtained from ab initio calculations. This model is then extended for the investigation of trion states of monolayer TiS3. Our calculations indicate that the absorption spectrum of monolayer TiS3 drastically depends on the polarization of the incoming light, which excites different excitons with distinct binding energies. In addition, the binding energies of positively and the negatively charged trions are observed to be distinct and they exhibit an anisotropic probability density distribution. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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| |
Language |
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Wos |
000442342100002 |
Publication Date |
2018-08-21 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
|
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the FLAG-ERA project TRANS-2D-TMD. H.S. acknowledges financial support from TUBITAK under Project No. 117F095. A.C. acknowledges support from the Brazilian Research Council (CNPq), through the PRONEX/FUNCAP and Science Without Borders programs, and from the Lemann Foundation. E.T. and L.W. acknowledge support from the National Research Fund, Luxembourg (IN-TER/ANR/13/20/NANOTMD). ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:153721UA @ admin @ c:irua:153721 |
Serial |
5076 |
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| Permanent link to this record |
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| |
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Author |
Ravi Kishore, V.V.; Partoens, B.; Peeters, F.M. |
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| |
Title |
Electronic and optical properties of core-shell nanowires in a magnetic field |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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| |
Volume |
26 |
Issue |
9 |
Pages |
095501-95512 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The electronic and optical properties of zincblende nanowires are investigated in the presence of a uniform magnetic field directed along the [001] growth direction within the k . p method. We focus our numerical study on core-shell nanowires consisting of the III-V materials GaAs, AlxGa1-xAs and AlyGa1-y/0.51In0.49P. Nanowires with electrons confined in the core exhibit a Fock-Darwin-like spectrum, whereas nanowires with electrons confined in the shell show Aharonov-Bohm oscillations. Thus, by properly choosing the core and the shell materials of the nanowire, the optical properties in a magnetic field can be tuned in very different ways. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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| |
Language |
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Wos |
000331954500006 |
Publication Date |
2014-02-12 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.649 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. ; |
Approved |
Most recent IF: 2.649; 2014 IF: 2.346 |
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| |
Call Number |
UA @ lucian @ c:irua:115845 |
Serial |
998 |
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| Permanent link to this record |
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| |
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Author |
Neek-Amal, M; Peeters, F.M. |
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| |
Title |
Partially hydrogenated and fluorinated graphene : structure, roughness, and negative thermal expansion |
Type |
A1 Journal article |
| |
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 |
155430 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The structural properties of partially hydrogenated and fluorinated graphene with different percentages of H/F atoms are investigated using molecular dynamics simulations based on reactive force field (ReaxFF) potentials. We found that the roughness of graphene varies with the percentage (p) of H or F and in both cases is maximal around p = 50%. Similar results were obtained for partially oxidized graphene. The two-dimensional area size of partially fluorinated and hydrogenated graphene exhibits a local minimum around p = 35% coverage. The lattice thermal contraction in partially functionalized graphene is found to be one order of magnitude larger than that of fully covered graphene. We also show that the armchair structure for graphene oxide (similar to the structure of fully hydrogenated and fluorinated graphene) is unstable. Our results show that the structure of partially functionalized graphene changes nontrivially with the C : H and C : F ratio as well as with temperature. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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| |
Language |
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Wos |
000363294100005 |
Publication Date |
2015-10-23 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
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 |
5 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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| |
Call Number |
UA @ lucian @ c:irua:129448 |
Serial |
4221 |
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| Permanent link to this record |
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| |
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Author |
Fernandez, M.S.; Peeters, F.M.; Neek-Amal, M. |
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| |
Title |
Electric-field-induced structural changes in water confined between two graphene layers |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
94 |
Issue |
4 |
Pages |
045436 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
An external electric field changes the physical properties of polar liquids due to the reorientation of their permanent dipoles. Using molecular dynamics simulations, we predict that an in-plane electric field applied parallel to the channel polarizes water molecules which are confined between two graphene layers, resulting in distinct ferroelectricity and electrical hysteresis. We found that electric fields alter the in-plane order of the hydrogen bonds: Reversing the electric field does not restore the system to the nonpolar initial state, instead a residual dipole moment remains in the system. The square-rhombic structure of 2D ice is transformed into two rhombic-rhombic structures. Our study provides insights into the ferroelectric state of water when confined in nanochannels and shows how this can be tuned by an electric field. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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| |
Language |
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Wos |
000381485200005 |
Publication Date |
2016-07-27 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
|
Edition |
|
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
31 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:144684 |
Serial |
4649 |
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| Permanent link to this record |
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| |
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Author |
Ozaydin, H.D.; Sahin, H.; Kang, J.; Peeters, F.M.; Senger, R.T. |
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| |
Title |
Electronic and magnetic properties of 1T-TiSe2 nanoribbons |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
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| |
Volume |
2 |
Issue |
2 |
Pages |
044002 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Motivated by the recent synthesis of single layer TiSe2, we used state-of-the-art density functional theory calculations, to investigate the structural and electronic properties of zigzag and armchair-edged nanoribbons (NRs) of this material. Our analysis reveals that, differing from ribbons of other ultra-thin materials such as graphene, TiSe2 NRs have some distinctive properties. The electronic band gap of the NRs decreases exponentially with the width and vanishes for ribbons wider than 20 angstrom. For ultranarrow zigzag-edged NRs we find odd-even oscillations in the band gap width, although their band structures show similar features. Moreover, our detailed magnetic-ground-state analysis reveals that zigzag and armchair edged ribbons have non-magnetic ground states. Passivating the dangling bonds with hydrogen at the edges of the structures influences the band dispersion. Our results shed light on the characteristic properties of T phase NRs of similar crystal structures. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
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| |
Language |
|
Wos |
000368936600005 |
Publication Date |
2015-10-13 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
|
Edition |
|
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| |
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.937 |
Times cited |
20 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAK-BIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus Short Marie Curie Fellowship. HDO, HS and RTS acknowledge the support from TUBITAK through project 114F397. ; |
Approved |
Most recent IF: 6.937; 2015 IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:131602 |
Serial |
4169 |
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| Permanent link to this record |
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| |
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Author |
Kang, J.; Sahin, H.; Peeters, F.M. |
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| |
Title |
Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
17 |
Issue |
17 |
Pages |
27742-27749 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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| |
Language |
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Wos |
000363193800055 |
Publication Date |
2015-09-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
83 |
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 Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
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| |
Call Number |
UA @ lucian @ c:irua:129478 |
Serial |
4204 |
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| Permanent link to this record |
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Author |
Çakir, D.; Sevik, C.; Gulseren, O.; Peeters, F.M. |
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| |
Title |
Mo2C as a high capacity anode material: a first-principles study |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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| |
Volume |
4 |
Issue |
16 |
Pages |
6029-6035 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g(-1) by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000374790700033 |
Publication Date |
2016-03-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
8.867 |
Times cited |
202 |
Open Access |
|
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C. S. acknowledges the support from Turkish Academy of Sciences (TUBA-GEBIP). C. S acknowledges the support from Anadolu University (Grant No. 1407F335). We acknowledge the support from TUBITAK, The Scientific and Technological Research Council of Turkey (Grant No. 115F024). ; |
Approved |
Most recent IF: 8.867 |
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| |
Call Number |
UA @ lucian @ c:irua:144763 |
Serial |
4669 |
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| Permanent link to this record |
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Author |
Çakir, D.; Sevik, C.; Peeters, F.M. |
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Title |
Significant effect of stacking on the electronic and optical properties of few-layer black phosphorus |
Type |
A1 Journal article |
| |
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 |
165406 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first-principles calculations within the framework of density functional theory. We find that inclusion of many-body effects (i.e., electron-electron and electron-hole interactions) modifies strongly both the electronic and optical properties of black phosphorus. While trilayer black phosphorus with a particular stacking type is found to be a metal by using semilocal functionals, it is predicted to have an electronic band gap of 0.82 eV when many-body effects are taken into account within the G(0)W(0) scheme. Though different stacking types result in similar energetics, the size of the band gap and the optical response of bilayer and trilayer phosphorene are very sensitive to the number of layers and the stacking type. Regardless of the number of layers and the type of stacking, bilayer and trilayer black phosphorus are direct band gap semiconductors whose band gaps vary within a range of 0.3 eV. Stacking arrangements that are different from the ground state structure in both bilayer and trilayer black phosphorus exhibit significant modified valence bands along the zigzag direction and result in larger hole effective masses. The optical gap of bilayer (trilayer) black phosphorus varies by 0.4 (0.6) eV when changing the stacking type. The calculated binding energy of the bound exciton hardly changes with the type of stacking and is found to be 0.44 (0.30) eV for bilayer (trilayer) phosphorous. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000362435300005 |
Publication Date |
2015-10-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
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 |
127 |
Open Access |
|
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C.S. acknowledges support from Turkish Academy of Sciences (TUBA-GEBIP). ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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| |
Call Number |
UA @ lucian @ c:irua:128320 |
Serial |
4242 |
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| Permanent link to this record |
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Author |
Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. |
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Title |
Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
8 |
Pages |
085444-85448 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface. |
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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 |
000315482900007 |
Publication Date |
2013-02-27 |
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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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
169 |
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. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:107071 |
Serial |
60 |
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| Permanent link to this record |
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Author |
Sahin, H.; Sivek, J.; Li, S.; Partoens, B.; Peeters, F.M. |
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Title |
Stone-Wales defects in silicene : formation, stability, and reactivity of defect sites |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
88 |
Issue |
4 |
Pages |
045434-45436 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
During the synthesis of ultrathin materials with hexagonal lattice structure Stone-Wales (SW) type of defects are quite likely to be formed and the existence of such topological defects in the graphenelike structures results in dramatic changes of their electronic and mechanical properties. Here we investigate the formation and reactivity of such SW defects in silicene. We report the energy barrier for the formation of SW defects in freestanding (similar to 2.4 eV) and Ag(111)-supported (similar to 2.8 eV) silicene and found it to be significantly lower than in graphene (similar to 9.2 eV). Moreover, the buckled nature of silicene provides a large energy barrier for the healing of the SW defect and therefore defective silicene is stable even at high temperatures. Silicene with SW defects is semiconducting with a direct band gap of 0.02 eV and this value depends on the concentration of defects. Furthermore, nitrogen substitution in SW-defected silicene shows that the defect lattice sites are the least preferable substitution locations for the N atoms. Our findings show the easy formation of SW defects in silicene and also provide a guideline for band gap engineering in silicene-based materials through such defects. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000322113300007 |
Publication Date |
2013-07-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
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 |
93 |
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. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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| |
Call Number |
UA @ lucian @ c:irua:109805 |
Serial |
3162 |
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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 |
Ag and Au atoms intercalated in bilayer heterostructures of transition metal dichalcogenides and graphene |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
APL materials |
Abbreviated Journal |
Apl Mater |
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| |
Volume |
2 |
Issue |
9 |
Pages |
092801 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the minimum energy barriers for diffusion and the possibility of cluster formation depend strongly on both the type of nanoparticle and the type of monolayers and bilayers. Moreover, the tendency to form clusters of Ag and Au can be tuned by creating various bilayers. Tunability of the diffusion characteristics of adatoms in van der Waals heterostructures holds promise for controllable growth of nanostructures. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000342568000020 |
Publication Date |
2014-08-28 |
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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 |
2166-532X |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.335 |
Times cited |
10 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), 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. F.I. and R.T.S. acknowledge the support from TUBITAK Project No. 111T318. ; |
Approved |
Most recent IF: 4.335; 2014 IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:119950 |
Serial |
82 |
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| Permanent link to this record |
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Author |
Çakir, D.; Sahin, H.; Peeters, F.M. |
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Title |
Tuning of the electronic and optical properties of single-layer black phosphorus by strain |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
90 |
Issue |
20 |
Pages |
205421 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first principles calculations we showed that the electronic and optical properties of single-layer black phosphorus (BP) depend strongly on the applied strain. Due to the strong anisotropic atomic structure of BP, its electronic conductivity and optical response are sensitive to the magnitude and the orientation of the applied strain. We found that the inclusion of many body effects is essential for the correct description of the electronic properties of monolayer BP; for example, while the electronic gap of strainless BP is found to be 0.90 eV by using semilocal functionals, it becomes 2.31 eV when many-body effects are taken into account within the G(0)W(0) scheme. Applied tensile strain was shown to significantly enhance electron transport along zigzag direction of BP. Furthermore, biaxial strain is able to tune the optical band gap of monolayer BP from 0.38 eV (at -8% strain) to 2.07 eV (at 5.5%). The exciton binding energy is also sensitive to the magnitude of the applied strain. It is found to be 0.40 eV for compressive biaxial strain of -8%, and it becomes 0.83 eV for tensile strain of 4%. Our calculations demonstrate that the optical response of BP can be significantly tuned using strain engineering which appears as a promising way to design novel photovoltaic devices that capture a broad range of solar spectrum. |
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000345642000015 |
Publication Date |
2014-11-17 |
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1098-0121;1550-235X; |
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UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
219 |
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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-long Fellowship. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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UA @ lucian @ c:irua:122203 |
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3752 |
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