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Author Matulis, A.; Peeters, F.M.
Title Wigner crystallization in the two electron quantum dot Type A1 Journal article
Year 2001 Publication Solid state communications Abbreviated Journal Solid State Commun
Volume 117 Issue Pages 655-660
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication (up) New York, N.Y. Editor
Language Wos 000167475900006 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0038-1098; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.554 Times cited 34 Open Access
Notes Approved Most recent IF: 1.554; 2001 IF: 1.381
Call Number UA @ lucian @ c:irua:37305 Serial 3920
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Author Homm, P.; Dillemans, L.; Menghini, M.; Van Bilzen, B.; Bakalov, P.; Su, C.Y.; Lieten, R.; Houssa, M.; Nasr Esfahani, D.; Covaci, L.; Peeters, F.M.; Seo, J.W.; Locquet, J.P.;
Title Collapse of the low temperature insulating state in Cr-doped V2O3 thin films Type A1 Journal article
Year 2015 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 107 Issue 107 Pages 111904
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We have grown epitaxial Cr-doped V2O3 thin films with Cr concentrations between 0% and 20% on (0001)-Al2O3 by oxygen-assisted molecular beam epitaxy. For the highly doped samples (>3%), a regular and monotonous increase of the resistance with decreasing temperature is measured. Strikingly, in the low doping samples (between 1% and 3%), a collapse of the insulating state is observed with a reduction of the low temperature resistivity by up to 5 orders of magnitude. A vacuum annealing at high temperature of the films recovers the low temperature insulating state for doping levels below 3% and increases the room temperature resistivity towards the values of Cr-doped V2O3 single crystals. It is well-know that oxygen excess stabilizes a metallic state in V2O3 single crystals. Hence, we propose that Cr doping promotes oxygen excess in our films during deposition, leading to the collapse of the low temperature insulating state at low Cr concentrations. These results suggest that slightly Cr-doped V2O3 films can be interesting candidates for field effect devices. (C) 2015 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication (up) New York, N.Y. Editor
Language Wos 000361639200020 Publication Date 2015-09-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 14 Open Access
Notes ; The authors acknowledge financial support from the FWO Project No. G052010N10 as well as the EU-FP7 SITOGA Project. P.H. acknowledges support from Becas Chile-CONICYT. ; Approved Most recent IF: 3.411; 2015 IF: 3.302
Call Number UA @ lucian @ c:irua:128728 Serial 4149
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Author Croitoru, M.D.; Shanenko, A.A.; Vagov, A.; Vasenko, A.S.; Milošević, M.V.; Axt, V.M.; Peeters, F.M.
Title Influence of disorder on superconducting correlations in nanoparticles Type A1 Journal article
Year 2016 Publication Journal of superconductivity and novel magnetism Abbreviated Journal J Supercond Nov Magn
Volume 29 Issue 29 Pages 605-609
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate how the interplay of quantum confinement and level broadening caused by disorder affects superconducting correlations in ultra-small metallic grains. We use the electron-phonon interaction-induced electron mass renormalization and the reduced static-path approximation of the BCS formalism to calculate the critical temperature as a function of the grain size. We show how the strong electron-impurity scattering additionally smears the peak structure in the electronic density of states of a metallic grain and imposes additional limits on the critical temperature under strong quantum confinement.
Address
Corporate Author Thesis
Publisher Place of Publication (up) New York, N.Y. Editor
Language Wos 000371089500013 Publication Date 2016-01-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1557-1939 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.18 Times cited 7 Open Access
Notes ; This work was supported by the Belgian Science Policy (BELSPO Back to Belgium Grant), the Flemish Science Foundation (FWO-Vl), the Methusalem Foundation of the Flemish Government, TOPBOF-UA, and the bilateral project CNPq-FWO-Vl. ; Approved Most recent IF: 1.18
Call Number UA @ lucian @ c:irua:132286 Serial 4195
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Author Yagmurcukardes, M.; Sahin, H.; Kang, J.; Torun, E.; Peeters, F.M.; Senger, R.T.
Title Pentagonal monolayer crystals of carbon, boron nitride, and silver azide Type A1 Journal article
Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 118 Issue 118 Pages 104303
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by performing state-of-the-art first principles calculations. Our total energy calculations suggest feasible formation of monolayer crystal structures composed entirely of pentagons. In addition, electronic band dispersion calculations indicate that while p-graphene and p-AgN3 are semiconductors with indirect bandgaps, p-BN structures display metallic behavior. We also investigate the mechanical properties (in-plane stiffness and the Poisson's ratio) of four different pentagonal structures under uniaxial strain. p-graphene is found to have the highest stiffness value and the corresponding Poisson's ratio is found to be negative. Similarly, p-B2N4 and p-B4N2 have negative Poisson's ratio values. On the other hand, the p-AgN3 has a large and positive Poisson's ratio. In dynamical stability tests based on calculated phonon spectra of these pentagonal monolayers, we find that only p-graphene and p-B2N4 are stable, but p-AgN3 and p-B4N2 are vulnerable against vibrational excitations.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication (up) New York, N.Y. Editor
Language Wos 000361636900028 Publication Date 2015-09-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 79 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. was supported by a FWO Pegasus Long Marie Curie Fellowship. H.S. and R.T.S. acknowledge the support from TUBITAK through Project No. 114F397. ; Approved Most recent IF: 2.068; 2015 IF: 2.183
Call Number UA @ lucian @ c:irua:128415 Serial 4223
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Author de Sousa, A.A.; Chaves, A.; Pereira, T.A.S.; Farias, G.A.; Peeters, F.M.
Title Quantum tunneling between bent semiconductor nanowires Type A1 Journal article
Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 118 Issue 118 Pages 174301
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We theoretically investigate the electronic transport properties of two closely spaced L-shaped semiconductor quantum wires, for different configurations of the output channel widths as well as the distance between the wires. Within the effective-mass approximation, we solve the time-dependent Schrodinger equation using the split-operator technique that allows us to calculate the transmission probability, the total probability current, the conductance, and the wave function scattering between the energy subbands. We determine the maximum distance between the quantum wires below which a relevant non-zero transmission is still found. The transmission probability and the conductance show a strong dependence on the width of the output channel for small distances between the wires. (C) 2015 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication (up) New York, N.Y. Editor
Language Wos 000364584200020 Publication Date 2015-11-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 7 Open Access
Notes ; A. A. Sousa was financially supported by CAPES, under the PDSE Contract No. BEX 7177/13-5. T. A. S. Pereira was financially supported by PRONEX/CNPq/FAPEMAT 850109/2009 and by CAPES under process BEX 3299/13-9. This work was financially supported by PRONEX/CNPq/FUNCAP, the Science Without Borders program and the bilateral project CNPq-FWO. ; Approved Most recent IF: 2.068; 2015 IF: 2.183
Call Number UA @ lucian @ c:irua:129544 Serial 4234
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Author Ackerman, M.L.; Kumar, P.; Neek-Amal, M.; Thibado, P.M.; Peeters, F.M.; Singh, S.
Title Anomalous dynamical behavior of freestanding graphene membranes Type A1 Journal article
Year 2016 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 117 Issue 117 Pages 126801
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We report subnanometer, high-bandwidth measurements of the out-of-plane (vertical) motion of atoms in freestanding graphene using scanning tunneling microscopy. By tracking the vertical position over a long time period, a 1000-fold increase in the ability to measure space-time dynamics of atomically thin membranes is achieved over the current state-of-the-art imaging technologies. We observe that the vertical motion of a graphene membrane exhibits rare long-scale excursions characterized by both anomalous mean-squared displacements and Cauchy-Lorentz power law jump distributions.
Address
Corporate Author Thesis
Publisher Place of Publication (up) New York, N.Y. Editor
Language Wos 000383171800010 Publication Date 2016-09-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 46 Open Access
Notes ; The authors thank Theodore L. Einstein, Michael F. Shlesinger, and Woodrow L. Shew for their careful reading of the manuscript and insightful comments. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. P. M. T. was supported by the Office of Naval Research under Grant No. N00014-10-1-0181 and the National Science Foundation under Grant No. DMR-0855358. M.N.-A. was supported by Iran Science Elites Federation (ISEF) under Grant No. 11/66332. ; Approved Most recent IF: 8.462
Call Number UA @ lucian @ c:irua:137125 Serial 4347
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Author Milovanović, S.P.; Peeters, F.M.
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
Volume 109 Issue 109 Pages 203108
Keywords A1 Journal article; Condensed Matter Theory (CMT)
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.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication (up) New York, N.Y. Editor
Language Wos 000388000000049 Publication Date 2016-11-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 50 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: 3.411
Call Number UA @ lucian @ c:irua:139165 Serial 4463
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Author Petrovic, M.D.; Peeters, F.M.
Title Quantum transport in graphene Hall bars : effects of side gates Type A1 Journal article
Year 2017 Publication Solid state communications Abbreviated Journal Solid State Commun
Volume 257 Issue 257 Pages 20-26
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Quantum electron transport in side-gated graphene Hall bars is investigated in the presence of quantizing external magnetic fields. The asymmetric potential of four side-gates distorts the otherwise flat bands of the relativistic Landau levels, and creates new propagating states in the Landau spectrum (i.e. snake states). The existence of these new states leads to an interesting modification of the bend and Hall resistances, with new quantizing plateaus appearing in close proximity of the Landau levels. The electron guiding in this system can be understood by studying the current density profiles of the incoming and outgoing modes. From the fact that guided electrons fully transmit without any backscattering (similarly to edge states), we are able to analytically predict the values of the quantized resistances, and they match the resistance data we obtain with our numerical (tight-binding) method. These insights in the electron guiding will be useful in predicting the resistances for other side-gate configurations, and possibly in other system geometries, as long as there is no backscattering of the guided states.
Address
Corporate Author Thesis
Publisher Place of Publication (up) New York, N.Y. Editor
Language Wos 000401101400005 Publication Date 2017-04-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0038-1098 ISBN Additional Links UA library record; WoS full record
Impact Factor 1.554 Times cited Open Access
Notes ; This work was supported by the Methusalem programme of the Flemish government. One of us (F. M. Peeters) acknowledges correspondence with K. Novoselov. ; Approved Most recent IF: 1.554
Call Number UA @ lucian @ c:irua:143761 Serial 4604
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Author Torun, E.; Sahin, H.; Cahangirov, S.; Rubio, A.; Peeters, F.M.
Title Anisotropic electronic, mechanical, and optical properties of monolayer WTe2 Type A1 Journal article
Year 2016 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 119 Issue 7 Pages 074307
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using first-principles calculations, we investigate the electronic, mechanical, and optical properties of monolayer WTe2. Atomic structure and ground state properties of monolayer WTe2 (T-d phase) are anisotropic which are in contrast to similar monolayer crystals of transition metal dichalcogenides, such as MoS2, WS2, MoSe2, WSe2, and MoTe2, which crystallize in the H-phase. We find that the Poisson ratio and the in-plane stiffness is direction dependent due to the symmetry breaking induced by the dimerization of the W atoms along one of the lattice directions of the compound. Since the semimetallic behavior of the T-d phase originates from this W-W interaction (along the a crystallographic direction), tensile strain along the dimer direction leads to a semimetal to semiconductor transition after 1% strain. By solving the Bethe-Salpeter equation on top of single shot G(0)W(0) calculations, we predict that the absorption spectrum of T-d-WTe2 monolayer is strongly direction dependent and tunable by tensile strain. (C) 2016 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication (up) New York, N.Y. Editor
Language Wos 000375158000022 Publication Date 2016-02-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 62 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-V1) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. was supported by a FWO Pegasus Long Marie Curie Fellowship. S.C. and A.R. acknowledge the financial support from the Marie Curie grant FP7-PEOPLE-2013-IEF Project No. 628876, European Research Council (ERC-2010-AdG-267374), Spanish grant (FIS2013-46159-C3-1-P), Grupos Consolidados (IT578-13), and AFOSR Grant No. FA2386-15-1-0006 AOARD 144088, H2020-NMP-2014 project MOSTOPHOS, GA No. SEP-210187476, and COST Action MP1306 (EUSpec). S.C. acknowledges the support from The Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 115F388. ; Approved Most recent IF: 2.068
Call Number UA @ lucian @ c:irua:144747 Serial 4640
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Author Volodin, A.; Van Haesendonck, C.; Leenaerts, O.; Partoens, B.; Peeters, F.M.
Title Stress dependence of the suspended graphene work function : vacuum Kelvin probe force microscopy and density functional theory Type A1 Journal article
Year 2017 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 110 Issue 19 Pages 193101
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We report on work function measurements on graphene, which is exfoliated over a predefined array of wells in silicon oxide, by Kelvin probe force microscopy operating in a vacuum. The obtained graphene sealed microchambers can support large pressure differences, providing controllable stretching of the nearly impermeable graphene membranes. These measurements allow detecting variations of the work function induced by the mechanical stresses in the suspended graphene where the work function varies linearly with the strain and changes by 62 +/- 2 meV for 1 percent of strain. Our related ab initio calculations result in a work function variation that is a factor of 1.4 larger than the experimental value. The limited discrepancy between the theory and the experiment can be accounted for by a charge transfer from the unstrained to the strained graphene regions. Published by AIP Publishing.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication (up) New York, N.Y. Editor
Language Wos 000402319200036 Publication Date 2017-05-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 8 Open Access
Notes ; The authors wish to thank A. Klekachev (IMEC Leuven, Belgium) for the fabrication of the samples. This work was supported by the Science Foundation-Flanders (FWO, Belgium). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-Department EWI. The Hercules Foundation also funded the scanning probe microscopy equipment. ; Approved Most recent IF: 3.411
Call Number UA @ lucian @ c:irua:144279 Serial 4690
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Author Berdiyorov, G.R.; Mortazavi, B.; Ahzi, S.; Peeters, F.M.; Khraisheh, M.K.
Title Effect of straining graphene on nanopore creation using Si cluster bombardment: A reactive atomistic investigation Type A1 Journal article
Year 2016 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 120 Issue 120 Pages 225108
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Graphene nanosheets have recently received a revival of interest as a new class of ultrathin, high-flux, and energy-efficient sieving membranes because of their unique two-dimensional and atomically thin structure, good flexibility, and outstanding mechanical properties. However, for practical applications of graphene for advanced water purification and desalination technologies, the creation of well controlled, high-density, and subnanometer diameter pores becomes a key factor. Here, we conduct reactive force-field molecular dynamics simulations to study the effect of external strain on nanopore creation in the suspended graphene by bombardment with Si clusters. Depending on the size and energy of the clusters, different kinds of topography were observed in the graphene sheet. In all the considered conditions, tensile strain results in the creation of nanopores with regular shape and smooth edges. On the contrary, compressive strain increases the elastic response of graphene to irradiation that leads to the formation of net-like defective structures with predominantly carbon atom chains. Our findings show the possibility of creating controlled nanopores in strained graphene by bombardment with Si clusters. Published by AIP Publishing.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication (up) New York, N.Y. Editor
Language Wos 000391535900022 Publication Date 2016-12-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 10 Open Access
Notes ; ; Approved Most recent IF: 2.068
Call Number UA @ lucian @ c:irua:141451 Serial 4554
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Author Milovanović, S.P.; Tadic, M.Z.; Peeters, F.M.
Title Graphene membrane as a pressure gauge Type A1 Journal article
Year 2017 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 111 Issue 4 Pages 043101
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Straining graphene results in the appearance of a pseudo-magnetic field which alters its local electronic properties. Applying a pressure difference between the two sides of the membrane causes it to bend/bulge resulting in a resistance change. We find that the resistance changes linearly with pressure for bubbles of small radius while the response becomes non-linear for bubbles that stretch almost to the edges of the sample. This is explained as due to the strong interference of propagating electronic modes inside the bubble. Our calculations show that high gauge factors can be obtained in this way which makes graphene a good candidate for pressure sensing. Published by AIP Publishing.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication (up) New York, N.Y. Editor
Language Wos 000406779700035 Publication Date 2017-07-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 11 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem program, the Erasmus+ programme, and the Serbian Ministry of Education, Science and Technological Development. ; Approved Most recent IF: 3.411
Call Number UA @ lucian @ c:irua:145202 Serial 4718
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Author Conti, S.; Perali, A.; Peeters, F.M.; Neilson, D.
Title Multicomponent electron-hole superfluidity and the BCS-BEC crossover in double bilayer graphene Type A1 Journal article
Year 2017 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 119 Issue 25 Pages 257002
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract <script type='text/javascript'>document.write(unpmarked('Superfluidity in coupled electron-hole sheets of bilayer graphene is predicted here to be multicomponent because of the conduction and valence bands. We investigate the superfluid crossover properties as functions of the tunable carrier densities and the tunable energy band gap Eg. For small band gaps there is a significant boost in the two superfluid gaps, but the interaction-driven excitations from the valence to the conduction band can weaken the superfluidity, even blocking the system from entering the Bose-Einstein condensate (BEC) regime at low densities. At a given larger density, a band gap E-g similar to 80-120 meV can carry the system into the strong-pairing multiband BCS-BEC crossover regime, the optimal range for realization of high-Tc superfluidity.'));
Address
Corporate Author Thesis
Publisher Place of Publication (up) New York, N.Y. Editor
Language Wos 000418619100017 Publication Date 2017-12-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 18 Open Access
Notes ; We thank Mohammad Zarenia for useful discussions. Part of this work was supported by FWO-VI (Flemish Science Foundation) and the Methusalem program. ; Approved Most recent IF: 8.462
Call Number UA @ lucian @ c:irua:148509 Serial 4885
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Author Mirzakhani, M.; Zarenia, M.; Peeters, F.M.
Title Edge states in gated bilayer-monolayer graphene ribbons and bilayer domain walls Type A1 Journal article
Year 2018 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 123 Issue 20 Pages 204301
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using the effective continuum model, the electron energy spectrum of gated bilayer graphene with a step-like region of decoupled graphene layers at the edge of the sample is studied. Different types of coupled-decoupled interfaces are considered, i.e., zigzag (ZZ) and armchair junctions, which result in significant different propagating states. Two non-valley-polarized conducting edge states are observed for ZZ type, which are mainly located around the ZZ-ended graphene layers. Additionally, we investigated both BA-BA and BA-AB domain walls in the gated bilayer graphene within the continuum approximation. Unlike the BA-BA domain wall, which exhibits gapped insulating behaviour, the domain walls surrounded by different stackings of bilayer regions feature valley-polarized edge states. Our findings are consistent with other theoretical calculations, such as from the tight-binding model and first-principles calculations, and agree with experimental observations. Published by AIP Publishing.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication (up) New York, N.Y. Editor
Language Wos 000433977200017 Publication Date 2018-05-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 3 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO), the BOF-UA (Bijzonder Onderzoeks Fonds), the Methusalem program of the Flemish Government, and Iran Nanotechnology Initiative Council (INIC). ; Approved Most recent IF: 2.068
Call Number UA @ lucian @ c:irua:152044UA @ admin @ c:irua:152044 Serial 5020
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Author Zhao, C.X.; Xu, W.; Dong, H.M.; Yu, Y.; Qin, H.; Peeters, F.M.
Title Enhancement of plasmon-photon coupling in grating coupled graphene inside a Fabry-Perot cavity Type A1 Journal article
Year 2018 Publication Solid state communications Abbreviated Journal Solid State Commun
Volume 280 Issue 280 Pages 45-49
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present a theoretical investigation of the plasmon-polariton modes in grating coupled graphene inside a Fabry-Perot cavity. The cavity or photon modes of the device are determined by the Finite Difference Time Domain (FDTD) simulations and the corresponding plasmon-polariton modes are obtained by applying a many-body self-consistent field theory. We find that in such a device structure, the electric field strength of the incident electromagnetic (EM) field can be significantly enhanced near the edges of the grating strips. Thus, the strong coupling between the EM field and the plasmons in graphene can be achieved and the features of the plasmon-polariton oscillations in the structure can be observed. It is found that the frequencies of the plasmon-polariton modes are in the terahertz (THz) bandwidth and depend sensitively on electron density which can be tuned by applying a gate voltage. Moreover, the coupling between the cavity photons and the plasmons in graphene can be further enhanced by increasing the filling factor of the device. This work can help us to gain an in-depth understanding of the THz plasmonic properties of graphene-based structures.
Address
Corporate Author Thesis
Publisher Place of Publication (up) New York, N.Y. Editor
Language Wos 000439059600008 Publication Date 2018-06-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0038-1098 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.554 Times cited 1 Open Access
Notes ; This work is supported by the National Natural Science Foundation of China (Grand No. 11604192 and Grant No. 11574319); the Center of Science and Technology of Hefei Academy of Science; the Ministry of Science and Technology of China (Grant No. 2011YQ130018); Department of Science and Technology of Yunnan Province; Chinese Academy of Sciences. ; Approved Most recent IF: 1.554
Call Number UA @ lucian @ c:irua:152369UA @ admin @ c:irua:152369 Serial 5024
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Author Abdullah, H.M.; Van der Donck, M.; Bahlouli, H.; Peeters, F.M.; Van Duppen, B.
Title Graphene quantum blisters : a tunable system to confine charge carriers Type A1 Journal article
Year 2018 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 112 Issue 21 Pages 213101
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Due to Klein tunneling, electrostatic confinement of electrons in graphene is not possible. This hinders the use of graphene for quantum dot applications. Only through quasi-bound states with finite lifetime has one achieved to confine charge carriers. Here, we propose that bilayer graphene with a local region of decoupled graphene layers is able to generate bound states under the application of an electrostatic gate. The discrete energy levels in such a quantum blister correspond to localized electron and hole states in the top and bottom layers. We find that this layer localization and the energy spectrum itself are tunable by a global electrostatic gate and that the latter also coincides with the electronic modes in a graphene disk. Curiously, states with energy close to the continuum exist primarily in the classically forbidden region outside the domain defining the blister. The results are robust against variations in size and shape of the blister which shows that it is a versatile system to achieve tunable electrostatic confinement in graphene. Published by AIP Publishing.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication (up) New York, N.Y. Editor
Language Wos 000433140900025 Publication Date 2018-05-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 9 Open Access
Notes ; H.M.A. and H.B. acknowledge the Saudi Center for Theoretical Physics (SCTP) for their generous support and the support of KFUPM under physics research group Project Nos. RG1502-1 and RG1502-2. This work was supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (B.V.D.) and a doctoral fellowship (M.V.d.D.). ; Approved Most recent IF: 3.411
Call Number UA @ lucian @ c:irua:151505UA @ admin @ c:irua:151505 Serial 5027
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Author Chen, Q.; Wang, W.; Peeters, F.M.
Title Magneto-polarons in monolayer transition-metal dichalcogenides Type A1 Journal article
Year 2018 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 123 Issue 21 Pages 214303
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Landau levels (LLs) are modified by the Frohlich interaction which we investigate within the improved Wigner-Brillouin theory for energies both below and above the longitudinal-optical-continuum in monolayer MoS2.., WS2, MoSe2, and WSe2. Polaron corrections to the LLs are enhanced in monolayer MoS2 as compared to WS2. A series of levels are found at h omega(LO) + lh omega(c), and in addition, the Frohlich interaction lifts the degeneracy between the levels nh omega(c) and h omega(LO) + lh omega(c) resulting in an anticrossing. The screening effect due to the environment plays an important role in the polaron energy corrections, which are also affected by the effective thickness r(eff) parameter. The polaron anticrossing energy gap E-gap decreases with increasing effective thickness r(eff). Published by AIP Publishing.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication (up) New York, N.Y. Editor
Language Wos 000434775500014 Publication Date 2018-06-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 19 Open Access
Notes ; Q. Chen and W. Wang acknowledge the financial support from the China Scholarship Council (CSC). This work was also supported by Hunan Provincial Natural Science Foundation of China (Grant No. 2015JJ2040), by the Scientific Research Fund of Hunan Provincial Education Department (Grant No. 15A042), and by the National Natural Science Foundation of China (Grant No. 11404214). ; Approved Most recent IF: 2.068
Call Number UA @ lucian @ c:irua:151985UA @ admin @ c:irua:151985 Serial 5031
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Author Kong, X.; Li, L.; Peeters, F.M.
Title Topological Dirac semimetal phase in <tex> $GexSny alloys Type A1 Journal article
Year 2018 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 112 Issue 25 Pages 251601
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Recently, two stable allotropes (germancite and stancite) for the group IV elements (Ge and Sn) with a staggered layered dumbell structure were proposed to be three-dimensional (3D) topological Dirac semimetals [Phys. Rev. B 93, 241117 (2016)]. A pair of Dirac points is on the rotation axis away from the time-reversal invariant momentum, and the stability of the 3D bulk Dirac points is protected by the C-3 rotation symmetry. Here, we use the first principles calculations to investigate GexSny alloys which share the same rhombohedral crystal structure with the space group of D-3d(6). Six GexSny alloys are predicted to be energetically and dynamically stable, where (x, y) = (8, 6) and (6, 8) and the alpha and beta phases of (10, 4) and (4, 10). Our results demonstrate that all the six GexSny alloys are topological Dirac semimetals. The different nontrivial surface states and surface Fermi arcs are identified. Our work will substantially enrich the family of 3D Dirac semimetals which are within the reach of experimental realization. Published by AIP Publishing.
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Corporate Author Thesis
Publisher American Institute of Physics Place of Publication (up) New York, N.Y. Editor
Language Wos 000435987400013 Publication Date 2018-06-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 8 Open Access
Notes ; This work was supported by the Collaborative Innovation Center of Quantum Matter, the Fonds voor Wetenschappelijk Onderzoek (FWO-VI), and the FLAG-ERA Project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. ; Approved Most recent IF: 3.411
Call Number UA @ lucian @ c:irua:151970UA @ admin @ c:irua:151970 Serial 5045
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Author Zarenia, M.; Hamilton, A.R.; Peeters, F.M.; Neilson, D.
Title Multiband mechanism for the sign reversal of Coulomb drag observed in double bilayer graphene heterostructures Type A1 Journal article
Year 2018 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 121 Issue 3 Pages 036601
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Coupled 2D sheets of electrons and holes are predicted to support novel quantum phases. Two experiments of Coulomb drag in electron-hole (e-h) double bilayer graphene (DBLG) have reported an unexplained and puzzling sign reversal of the drag signal. However, we show that this effect is due to the multiband character of DBLG. Our multiband Fermi liquid theory produces excellent agreement and captures the key features of the experimental drag resistance for all temperatures. This demonstrates the importance of multiband effects in DBLG: they have a strong effect not only on superfluidity, but also on the drag.
Address
Corporate Author Thesis
Publisher Place of Publication (up) New York, N.Y. Editor
Language Wos 000438883600008 Publication Date 2018-07-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 7 Open Access
Notes ; We are grateful to Cory Dean, Emanuel Tutuc, and their research groups for discussing details of their experiments with us. This work was partially supported by the Flemish Science Foundation (FWO-Vl), the Methusalem program of the Flemish government, and the Australian Government through the Australian Research Council Centre of Excellence in Future Low-Energy Electronics Technologies (Project No. CE170100039). D. N. acknowledges support from the University of Camerino FAR project CESEMN. ; Approved Most recent IF: 8.462
Call Number UA @ lucian @ c:irua:152416UA @ admin @ c:irua:152416 Serial 5116
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Author Kandemir, A.; Peeters, F.M.; Sahin, H.
Title Monitoring the effect of asymmetrical vertical strain on Janus single layers of MoSSe via spectrum Type A1 Journal article
Year 2018 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 149 Issue 8 Pages 084707
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using first principles calculations, we study the structural and phononic properties of the recently synthesized Janus type single layers of molybdenum dichalcogenides. The Janus MoSSe single layer possesses 2H crystal structure with two different chalcogenide sides that lead to out-of-plane anisotropy. By virtue of the asymmetric structure of the ultra-thin Janus type crystal, we induced the out-of-plane anisotropy to show the distinctive vertical pressure effect on the vibrational properties of the Janus material. It is proposed that for the corresponding Raman active optical mode of the Janus structure, the phase modulation and the magnitude ratio of the strained atom and its first neighbor atom adjust the distinctive change in the eigen-frequencies and Raman activity. Moreover, a strong variation in the Raman activity of the Janus structure is obtained under bivertical and univertical strains. Not only eigen-frequency shifts but also Raman activities of the optical modes of the Janus structure exhibit distinguishable features. This study reveals that the vertical anisotropic feature of the Janus structure under Raman measurement allows us to distinguish which side of the Janus crystal interacts with the externals (substrate, functional adlayers, or dopants). Published by AIP Publishing.
Address
Corporate Author Thesis
Publisher Place of Publication (up) New York, N.Y. Editor
Language Wos 000444035800044 Publication Date 2018-08-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 11 Open Access
Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from TUBITAK under Project No. 117F095. F.M.P. was supported by the FLAG-ERA-TRANS<INF>2D</INF>TMD. ; Approved Most recent IF: 2.965
Call Number UA @ lucian @ c:irua:153711UA @ admin @ c:irua:153711 Serial 5115
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Author da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M.
Title Analytical study of the energy levels in bilayer graphene quantum dots Type A1 Journal article
Year 2014 Publication Carbon Abbreviated Journal Carbon
Volume 78 Issue Pages 392-400
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using the four-band continuum model we derive a general expression for the infinite-mass boundary condition in bilayer graphene. Applying this new boundary condition we analytically calculate the confined states and the corresponding wave functions in a bilayer graphene quantum dot in the absence and presence of a perpendicular magnetic field. Our results for the energy spectrum show an energy gap between the electron and hole states at small magnetic fields. Furthermore the electron (e) and hole (h) energy levels corresponding to the K and K' valleys exhibit the E-K(e(h)) (m) = E-K'(e(h)) (m) symmetry, where m is the angular momentum quantum number. (C) 2014 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication (up) Oxford Editor
Language Wos 000341463900042 Publication Date 2014-07-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 35 Open Access
Notes ; This work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the process number BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES program Euro-GRAPHENE (project CONGRAN), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). We thank M. Ramezani Masir and M. Grujic for helpful comments and discussions. ; Approved Most recent IF: 6.337; 2014 IF: 6.196
Call Number UA @ lucian @ c:irua:119280 Serial 109
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Author de Keyser, A.; Bogaerts, R.; Karavolas, V.C.; van Bockstal, L.; Herlach, F.; Peeters, F.M.; van de Graaf, W.; Borghs, G.
Title Interplay of 2D and 3D charge carriers in Si-δ-doped InSb layers grown epitaxially on GaAs Type A1 Journal article
Year 1996 Publication Solid state electronics Abbreviated Journal Solid State Electron
Volume 40 Issue Pages 395-398
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication (up) Oxford Editor
Language Wos A1996UN20700083 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0038-1101; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.504 Times cited 2 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:15817 Serial 1705
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Author Helm, M.; Hilber, W.; Fromherz, T.; Peeters, F.M.; Alavi, K.; Pathak, R.N.
Title Mini-band dispersion, critical points, and impurity bands in superlattices: an infrared absorption study Type A1 Journal article
Year 1994 Publication Solid state electronics Abbreviated Journal Solid State Electron
Volume 37 Issue Pages 1277-1280
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication (up) Oxford Editor
Language Wos A1994NE79600171 Publication Date 2002-10-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0038-1101; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.504 Times cited 2 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:9372 Serial 2082
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Author Xu, P.; Qi, D.; Schoelz, J.K.; Thompson, J.; Thibado, P.M.; Wheeler, V.D.; Nyakiti, L.O.; Myers-Ward, R.L.; Eddy, C.R.; Gaskill, D.K.; Neek-Amal, M.; Peeters, F.M.;
Title Multilayer graphene, Moire patterns, grain boundaries and defects identified by scanning tunneling microscopy on the m-plane, non-polar surface of SiC Type A1 Journal article
Year 2014 Publication Carbon Abbreviated Journal Carbon
Volume 80 Issue Pages 75-81
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Epitaxial graphene is grown on a non-polar n(+) 6H-SiC m-plane substrate and studied using atomic scale scanning tunneling microscopy. Multilayer graphene is found throughout the surface and exhibits rotational disorder. Moire patterns of different spatial periodicities are found, and we found that as the wavelength increases, so does the amplitude of the modulations. This relationship reveals information about the interplay between the energy required to bend graphene and the interaction energy, i.e. van der Waals energy, with the graphene layer below. Our experiments are supported by theoretical calculations which predict that the membrane topographical amplitude scales with the Moire pattern wavelength, L as L-1 + alpha L-2. (C) 2014 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication (up) Oxford Editor
Language Wos 000344132400009 Publication Date 2014-08-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 14 Open Access
Notes ; P.X. and P.M.T. gratefully acknowledge the financial support of ONR under grant N00014-10-1-0181 and NSF under grant DMR-0855358. L.O.N. acknowledges the support of American Society for Engineering Education and Naval Research Laboratory Postdoctoral Fellow Program. Work at the U.S. Naval Research Laboratory is supported by the Office of Naval Research. This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem Foundation of the Flemish Government, and the EUROgraphene project CONGRAN. M.N.-A was supported by the EU-Marie Curie IIF postdoc Fellowship 299855. ; Approved Most recent IF: 6.337; 2014 IF: 6.196
Call Number UA @ lucian @ c:irua:121194 Serial 2221
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Author Carrillo-Nunez, H.; Magnus, W.; Vandenberghe, W.G.; Sorée, B.; Peeters, F.M.
Title Phonon-assisted Zener tunneling in a p-n diode silicon nanowire Type A1 Journal article
Year 2013 Publication Solid state electronics Abbreviated Journal Solid State Electron
Volume 79 Issue Pages 196-200
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The Zener tunneling current flowing through a biased, abrupt p-n junction embedded in a cylindrical silicon nanowire is calculated. As the band gap becomes indirect for sufficiently thick wires, Zener tunneling and its related transitions between the valence and conduction bands are mediated by short-wavelength phonons interacting with mobile electrons. Therefore, not only the high electric field governing the electrons in the space-charge region but also the transverse acoustic (TA) and transverse optical (TO) phonons have to be incorporated in the expression for the tunneling current. The latter is also affected by carrier confinement in the radial direction and therefore we have solved the Schrodinger and Poisson equations self-consistently within the effective mass approximation for both conduction and valence band electrons. We predict that the tunneling current exhibits a pronounced dependence on the wire radius, particularly in the high-bias regime. (C) 2012 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication (up) Oxford Editor
Language Wos 000313611000037 Publication Date 2012-09-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0038-1101; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.58 Times cited 2 Open Access
Notes ; This work is supported by the Flemish Science Foundation (FWO-VI), and the Interuniversity Attraction Poles, Belgium State, Belgium Science Policy, and IMEC. One of the authors (W. Vandenberghe) gratefully acknowledges the support of a Ph.D. stipend from the Institute for the Promotion of Innovation through Science and Technology in Flanders (IWT-Vlaanderen). ; Approved Most recent IF: 1.58; 2013 IF: 1.514
Call Number UA @ lucian @ c:irua:110104 Serial 2600
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Author Peeters, F.M.; Shi, J.M.; Devreese, J.T.; Cheng, J.-P.; McCombe, B.D.; Schaff, W.
Title Resonant magneto-polarons in strongly-coupled superlattices Type A1 Journal article
Year 1994 Publication Solid state electronics Abbreviated Journal Solid State Electron
Volume 37 Issue Pages 1217-1220
Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication (up) Oxford Editor
Language Wos A1994NE79600157 Publication Date 2002-10-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0038-1101; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.504 Times cited 5 Open Access
Notes Approved
Call Number UA @ lucian @ c:irua:9275 Serial 2886
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Author Bogaerts, R.; de Keyser, A.; Herlach, F.; Peeters, F.M.; DeRosa, F.; Palmstrøm, C.J.; Brehmer, D.; Allen, S.J.
Title Size effects in the transport properties of thin Sc1-xErxAs epitaxial layers buried in GaAs Type A1 Journal article
Year 1994 Publication Solid state electronics Abbreviated Journal Solid State Electron
Volume 37 Issue Pages 789-792
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication (up) Oxford Editor
Language Wos A1994NE79600063 Publication Date 2002-10-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0038-1101; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.504 Times cited 4 Open Access
Notes Approved CHEMISTRY, PHYSICAL 77/144 Q3 # MATHEMATICS, INTERDISCIPLINARY 19/101 Q1 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 17/35 Q2 #
Call Number UA @ lucian @ c:irua:9375 Serial 3037
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Author Dzhurakhalov, A.A.; Peeters, F.M.
Title Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane Type A1 Journal article
Year 2011 Publication Carbon Abbreviated Journal Carbon
Volume 49 Issue 10 Pages 3258-3266
Keywords A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES)
Abstract Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable sites are determined. The H concentration is varied from a single H atom, to clusters of H atoms up to full coverage. We found that when two or more H atoms are present, the most stable configurations of H chemisorption on a single graphene layer are ortho hydrogen pairs adsorbed on one side or on both sides of the graphene sheet. The latter has the highest hydrogen binding energy. The next stable configuration is the orthopara pair combination, and then para hydrogen pairs. The structural changes of graphene caused by chemisorbed hydrogen are discussed and are compared with existing experimental data and other theoretical calculations. The obtained results will be useful for nanoengineering of graphene by hydrogenation and for hydrogen storage.
Address
Corporate Author Thesis
Publisher Place of Publication (up) Oxford Editor
Language Wos 000291959300014 Publication Date 2011-04-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 46 Open Access
Notes ; A.D. thanks M.W. Zhao for a useful correspondence. This work was supported by the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-VI). ; Approved Most recent IF: 6.337; 2011 IF: 5.378
Call Number UA @ lucian @ c:irua:90877 Serial 3275
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Author Li, L.; Kong, X.; Leenaerts, O.; Chen, X.; Sanyal, B.; Peeters, F.M.
Title Carbon-rich carbon nitride monolayers with Dirac cones : Dumbbell C4N Type A1 Journal article
Year 2017 Publication Carbon Abbreviated Journal Carbon
Volume 118 Issue 118 Pages 285-290
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp(3). Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities (2.6/2.4 x 10(5) m/s) are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone. (C) 2017 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication (up) Oxford Editor
Language Wos 000401120800033 Publication Date 2017-03-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 36 Open Access
Notes Approved Most recent IF: 6.337
Call Number UA @ lucian @ c:irua:143726 Serial 4588
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Author da Silva, A.L.C.; Candido, L.; Teixeira Rabelo, J.N.; Hai, G.-Q.; Peeters, F.M.
Title Anharmonic effects on thermodynamic properties of a graphene monolayer Type A1 Journal article
Year 2014 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
Volume 107 Issue 5 Pages 56004
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We extend the unsymmetrized self-consistent-field method (USF) for anharmonic crystals to layered non-Bravais crystals to investigate structural, dynamical and thermodynamic properties of a free-standing graphene monolayer. In this theory, the main anharmonicity of the crystal lattice has been included and the quantum corrections are taken into account in an h-expansion for the one-particle density matrix. The obtained result for the thermal expansion coefficient (TEC) of graphene shows a strong temperature dependence and agrees with experimental results by Bao et al. (Nat. Nanotechnol., 4 (2009) 562). The obtained value of TEC at room temperature (300 K) is -6.4 x 10(- 6) K- 1 and it becomes positive for T > T-alpha = 358K. We find that quantum effects are significant for T < 1000 K. The interatomic distance, effective amplitudes of the graphene lattice vibrations, adiabatic and isothermal bulk moduli, isobaric and isochoric heat capacities are also calculated and their temperature dependences are determined. Copyright (C) EPLA, 2014
Address
Corporate Author Thesis
Publisher Place of Publication (up) Paris Editor
Language Wos 000341559900020 Publication Date 2014-09-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0295-5075;1286-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.957 Times cited 23 Open Access
Notes ; This research was supported by the Brazilian agencies CNPq, FAPEG and FAPESP, the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ; Approved Most recent IF: 1.957; 2014 IF: 2.095
Call Number UA @ lucian @ c:irua:119289 Serial 118
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