toggle visibility
Search within Results:
Display Options:

Select All    Deselect All
 |   | 
Details
   print
  Records Links
Author Abdullah, H.M.; Bahlouli, H.; Peeters, F.M.; Van Duppen, B. pdf  doi
openurl 
  Title Confined states in graphene quantum blisters Type A1 Journal article
  Year 2018 Publication (down) Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 30 Issue 38 Pages 385301  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Bilayer graphene samples may exhibit regions where the two layers are locally delaminated forming a so-called quanttun blister in the graphene sheet. Electron and hole states can be confined in this graphene quantum blisters (GQB) by applying a global electrostatic bias. We scrutinize the electronic properties of these confined states under the variation of interlayer bias, coupling, and blister's size. The spectra display strong anti-crossings due to the coupling of the confined states on upper and lower layers inside the blister. These spectra are layer localized where the respective confined states reside on either layer or equally distributed. For finite angular momentum, this layer localization can be at the edge of the blister and corresponds to degenerate modes of opposite momenta. Furthermore, the energy levels in GQB exhibit electron-hole symmetry that is sensitive to the electrostatic bias. Finally, we demonstrate that confinement in GQB persists even in the presence of a variation in the interlayer coupling.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000443135000001 Publication Date 2018-08-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 6 Open Access  
  Notes ; HMA and HB acknowledge the Saudi Center for Theoretical Physics (SCTP) for their generous support and the support of KFUPM under physics research group projects RG1502-1 and RG1502-2. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (BVD). ; Approved Most recent IF: 2.649  
  Call Number UA @ lucian @ c:irua:153620UA @ admin @ c:irua:153620 Serial 5086  
Permanent link to this record
 

 
Author Kong, X.; Li, L.; Peeters, F.M. pdf  doi
openurl 
  Title Graphene-based heterostructures with moire superlattice that preserve the Dirac cone: a first-principles study Type A1 Journal article
  Year 2019 Publication (down) Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 31 Issue 25 Pages 255302  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In van der Waals heterostructures consisting of graphene and a substrate, lattice mismatch often leads to a moire pattern with a huge supercell, preventing its treatment within first- principles calculations. Previous theoretical works considered mostly simple stacking models such as AB, AA with straining the lattice of graphene to match that of the substrate. Here, we propose a moire superlattice build from graphene and porous graphene or graphyne like monolayers, having a lower interlayer binding energy, needing little strain in order to match the lattices. In contrast to the results from the simple stacking models, the present ab initio calculations for the moire superlattices show different properties in lattice structure, energy, and band structures. For example, the Dirac cone at the K point is preserved and a linear energy dispersion near the Fermi level is obtained.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000464184300001 Publication Date 2019-03-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 4 Open Access  
  Notes ; This work is supported by the Collaborative Innovation Center of Quantum Matter, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl) 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: 2.649  
  Call Number UA @ admin @ c:irua:159314 Serial 5215  
Permanent link to this record
 

 
Author Gonzalez-Garcia, A.; Lopez-Perez, W.; Gonzalez-Hernandez, R.; Rodriguez, J.A.; Milošević, M.V.; Peeters, F.M. pdf  url
doi  openurl
  Title Tunable 2D-gallium arsenide and graphene bandgaps in a graphene/GaAs heterostructure : an ab initio study Type A1 Journal article
  Year 2019 Publication (down) Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 31 Issue 26 Pages 265502  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The bandgap behavior of 2D-GaAs and graphene have been investigated with van der Waals heterostructured into a yet unexplored graphene/GaAs bilayer, under both uniaxial stress along c axis and different planar strain distributions. The 2D-GaAs bandgap nature changes from Gamma-K indirect in isolated monolayer to Gamma-Gamma direct in graphene/GaAs bilayer. In the latter, graphene exhibits a bandgap of 5 meV. The uniaxial stress strongly affects the graphene electronic bandgap, while symmetric in-plane strain does not open the bandgap in graphene. Nevertheless, it induces remarkable changes on the GaAs bandgap-width around the Fermi level. However, when applying asymmetric in-plane strain to graphene/GaAs, the graphene sublattice symmetry is broken, and the graphene bandgap is open at the Fermi level to a maximum width of 814 meV. This value is much higher than that reported for just graphene under asymmetric strain. The Gamma-Gamma direct bandgap of GaAs remains unchanged in graphene/ GaAs under different types of applied strain. The analyses of phonon dispersion and the elastic constants yield the dynamical and mechanical stability of the graphene/GaAs system, respectively. The calculated mechanical properties for bilayer heterostructure are better than those of their constituent monolayers. This finding, together with the tunable graphene bandgap not only by the strength but also by the direction of the strain, enhance the potential for strain engineering of ultrathin group-III-V electronic devices hybridized by graphene.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000465887100001 Publication Date 2019-03-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 6 Open Access  
  Notes ; This work has been carried out with the financial support of Universidad del Norte and Colciencias (Administrative Department of Science, Technology and Research of Colombia) under Convocatoria 712-Convocatoria para proyectos de investigacion en Ciencias Basicas, ano 2015, Cod: 121571250192, Contrato 110-216; and the partial support of DGAPA-UNAM project IN114817-3. The authors gratefully acknowledge the support from the High Performance Computing core facility CalcUA and the TOPBOF project at the University of Antwerp, Belgium; DGTIC-UNAM under project LANCAD-UNAM-DGTIC-150, and the computing time granted on the supercomputer Mogon at Johannes Gutenberg University Mainz (hpc.uni-mainz.de). ; Approved Most recent IF: 2.649  
  Call Number UA @ admin @ c:irua:160216 Serial 5236  
Permanent link to this record
 

 
Author Rivera-Julio, J.; Gonzalez-Garcia, A.; Gonzalez-Hernandez, R.; Lopez-Perez, W.; Peeters, F.M.; Hernandez-Nieves, A.D. pdf  doi
openurl 
  Title Vibrational properties of germanane and fluorinated germanene in the chair, boat, and zigzag-line configurations Type A1 Journal article
  Year 2019 Publication (down) Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 31 Issue 7 Pages 075301  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The electronic and vibrational properties of germanane and fluorinated germanene are studied within density functional theory (DFT) and density functional perturbation theory frameworks. Different structural configurations of germanane and fluorinated germanene are investigated. The energy difference between the different configurations are consistently smaller than the energy of thermal fluctuations for all the analyzed DFT functionals LDA, GGA, and hybrid functionals, which implies that, in principle, it is possible to find these different configurations in different regions of the sample as minority phases or local defects. We calculate the Raman and infrared spectra for these configurations by using ab initio calculations and compare it with available experimental spectra for germanane. Our results show the presence of minority phases compatible with the configurations analyzed in this work. As these low energy configurations are metastable the present work shows that the synthesis of these energy competing phases is feasible by selectively changing the synthesis conditions, which is an opportunity to expand in this way the availability of new two-dimensional compounds.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000454925400001 Publication Date 2018-11-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 8 Open Access  
  Notes ; We acknowledge financial support from PICT-2016-1087 from ANPCyT, PIP 2014-2016 00402 from CONICET and the Argentina-Belgium colaboration program SECYT-FWO FW/ 14/04. This work was also supported by Universidad del Norte and Colciencias (Administrative Department of Science, Technology and Research of Colombia) under Convocatoria 712-Convocatoria para proyectos de investigacion en ciencias basicas ano 2015, Cod: 121571250192, Contrato 110-216. ; Approved Most recent IF: 2.649  
  Call Number UA @ admin @ c:irua:156708 Serial 5238  
Permanent link to this record
 

 
Author Duden, E.I.; Savaci, U.; Turan, S.; Sevik, C.; Demiroglu, I. pdf  url
doi  openurl
  Title Intercalation of argon in honeycomb structures towards promising strategy for rechargeable Li-ion batteries Type A1 Journal article
  Year 2023 Publication (down) Journal of physics : condensed matter Abbreviated Journal  
  Volume 35 Issue 8 Pages 085301-85311  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract High-performance rechargeable batteries are becoming very important for high-end technologies with their ever increasing application areas. Hence, improving the performance of such batteries has become the main bottleneck to transferring high-end technologies to end users. In this study, we propose an argon intercalation strategy to enhance battery performance via engineering the interlayer spacing of honeycomb structures such as graphite, a common electrode material in lithium-ion batteries (LIBs). Herein, we systematically investigated the LIB performance of graphite and hexagonal boron nitride (h-BN) when argon atoms were sent into between their layers by using first-principles density-functional-theory calculations. Our results showed enhanced lithium binding for graphite and h-BN structures when argon atoms were intercalated. The increased interlayer space doubles the gravimetric lithium capacity for graphite, while the volumetric capacity also increased by around 20% even though the volume was also increased. The ab initio molecular dynamics simulations indicate the thermal stability of such graphite structures against any structural transformation and Li release. The nudged-elastic-band calculations showed that the migration energy barriers were drastically lowered, which promises fast charging capability for batteries containing graphite electrodes. Although a similar level of battery promise was not achieved for h-BN material, its enhanced battery capabilities by argon intercalation also support that the argon intercalation strategy can be a viable route to enhance such honeycomb battery electrodes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000899825400001 Publication Date 2022-12-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.7 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.7; 2023 IF: 2.649  
  Call Number UA @ admin @ c:irua:193399 Serial 7313  
Permanent link to this record
 

 
Author Souza, J.C.B.; Vizarim, N.P.; Reichhardt, C.J.O.; Reichhardt, C.; Venegas, P.A. pdf  url
doi  openurl
  Title Magnus induced diode effect for skyrmions in channels with periodic potentials Type A1 Journal article
  Year 2023 Publication (down) Journal of physics : condensed matter Abbreviated Journal  
  Volume 35 Issue 1 Pages 015804-15810  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using a particle based model, we investigate the skyrmion dynamical behavior in a channel where the upper wall contains divots of one depth and the lower wall contains divots of a different depth. Under an applied driving force, skyrmions in the channels move with a finite skyrmion Hall angle that deflects them toward the upper wall for -x direction driving and the lower wall for +x direction driving. When the upper divots have zero height, the skyrmions are deflected against the flat upper wall for -x direction driving and the skyrmion velocity depends linearly on the drive. For +x direction driving, the skyrmions are pushed against the lower divots and become trapped, giving reduced velocities and a nonlinear velocity-force response. When there are shallow divots on the upper wall and deep divots on the lower wall, skyrmions get trapped for both driving directions; however, due to the divot depth difference, skyrmions move more easily under -x direction driving, and become strongly trapped for +x direction driving. The preferred -x direction motion produces what we call a Magnus diode effect since it vanishes in the limit of zero Magnus force, unlike the diode effects observed for asymmetric sawtooth potentials. We show that the transport curves can exhibit a series of jumps or dips, negative differential conductivity, and reentrant pinning due to collective trapping events. We also discuss how our results relate to recent continuum modeling on a similar skyrmion diode system.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000880827900001 Publication Date 2022-10-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.7 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.7; 2023 IF: 2.649  
  Call Number UA @ admin @ c:irua:192031 Serial 7320  
Permanent link to this record
 

 
Author Menezes, R.M.; Sardella, E.; Cabral, L.R.E.; de Souza Silva, C.C. doi  openurl
  Title Self-assembled vortex crystals induced by inhomogeneous magnetic textures Type A1 Journal article
  Year 2019 Publication (down) Journal of physics : condensed matter Abbreviated Journal  
  Volume 31 Issue 17 Pages 175402  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigate the self-assembly of vortices in a type-II superconducting disk subjected to highly nonuniform confining potentials produced by inhomogeneous magnetic textures. Using a series of numerical experiments performed within the Ginzburg–Landau theory, we show that vortices can arrange spontaneously in highly nonuniform, defect-free crystals, reminiscent of conformal lattices, even though the strict conditions for the conformal crystal are not fulfilled. These results contradict continuum-limit theory, which predicts that the order of a nonuniform crystal is unavoidably frustrated by the presence of topological defects. By testing different cooling routes of the superconductor, we observed several different self-assembled configurations, each of which corresponding to one in a set of allowed conformal transformations, which depends on the magnetic and thermal histories of the system.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2019-01-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:191094 Serial 8511  
Permanent link to this record
 

 
Author da Costa, D.R.; Chaves, A.; Farias, G.A.; Peeters, F.M. pdf  doi
openurl 
  Title Valley filtering in graphene due to substrate-induced mass potential Type A1 Journal article
  Year 2017 Publication (down) Journal of physics : condensed matter Abbreviated Journal  
  Volume 29 Issue 21 Pages 215502  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The interaction of monolayer graphene with specific substrates may break its sublattice symmetry and results in unidirectional chiral states with opposite group velocities in the different Dirac cones (Zarenia et al 2012 Phys. Rev. B 86 085451). Taking advantage of this feature, we propose a valley filter based on a transversal mass kink for low energy electrons in graphene, which is obtained by assuming a defect region in the substrate that provides a change in the sign of the substrate-induced mass and thus creates a non-biased channel, perpendicular to the kink, for electron motion. By solving the time-dependent Schrodinger equation for the tight-binding Hamiltonian, we investigate the time evolution of a Gaussian wave packet propagating through such a system and obtain the transport properties of this graphene-based substrate-induced quantum point contact. Our results demonstrate that efficient valley filtering can be obtained, provided: (i) the electron energy is sufficiently low, i.e. with electrons belonging mostly to the lowest sub-band of the channel, and (ii) the channel length (width) is sufficiently long (narrow). Moreover, even though the transmission probabilities for each valley are significantly affected by impurities and defects in the channel region, the valley polarization in this system is shown to be robust against their presence.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000400092700002 Publication Date 2017-04-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 15 Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:152636 Serial 8730  
Permanent link to this record
 

 
Author Leenaerts, O.; Partoens, B.; Peeters, F.M.; Volodin, A.; van Haesendonck, C. pdf  doi
openurl 
  Title The work function of few-layer graphene Type A1 Journal article
  Year 2017 Publication (down) Journal of physics : condensed matter Abbreviated Journal  
  Volume 29 Issue 3 Pages 035003  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A theoretical and experimental study of the work function of few-layer graphene is reported. The influence of the number of layers on the work function is investigated in the presence of a substrate, a molecular dipole layer, and combinations of the two. The work function of few-layer graphene is almost independent of the number of layers with only a difference between monolayer and multilayer graphene of about 60 meV. In the presence of a charge-donating substrate the charge distribution is found to decay exponentially away from the substrate and this is directly reflected in the work function of few-layer graphene. A dipole layer changes the work function only when placed in between the substrate and few-layer graphene through a change of the charge transfer between the two.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000425250600002 Publication Date 2016-11-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 61 Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:164938 Serial 8760  
Permanent link to this record
 

 
Author Bekaert, J.; Bringmans, L.; Milošević, M.V. pdf  url
doi  openurl
  Title Ginzburg-Landau surface energy of multiband superconductors : derivation and application to selected systems Type A1 Journal article
  Year 2023 Publication (down) Journal of physics : condensed matter Abbreviated Journal  
  Volume 35 Issue 32 Pages 325602-325610  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We determine the energy of an interface between a multiband superconducting and a normal half-space, in presence of an applied magnetic field, based on a multiband Ginzburg-Landau (GL) approach. We obtain that the multiband surface energy is fully determined by the critical temperature, electronic densities of states, and superconducting gap functions associated with the different band condensates. This furthermore yields an expression for the thermodynamic critical magnetic field, in presence of an arbitrary number of contributing bands. Subsequently, we investigate the sign of the surface energy as a function of material parameters, through numerical solution of the GL equations. Here, we consider two distinct cases: (i) standard multiband superconductors with attractive interactions, and (ii) a three-band superconductor with a chiral ground state with phase frustration, arising from repulsive interband interactions. Furthermore, we apply this approach to several prime examples of multiband superconductors, such as metallic hydrogen and MgB2, based on microscopic parameters obtained from first-principles calculations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000986281900001 Publication Date 2023-05-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.7 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.7; 2023 IF: 2.649  
  Call Number UA @ admin @ c:irua:196664 Serial 8875  
Permanent link to this record
 

 
Author Wang, S.; Tian, H.; Sun, M. pdf  doi
openurl 
  Title Valley-polarized and enhanced transmission in graphene with a smooth strain profile Type A1 Journal article
  Year 2023 Publication (down) Journal of physics : condensed matter Abbreviated Journal  
  Volume 35 Issue 30 Pages 304002-304013  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We explore the influence of strain on the valley-polarized transmission of graphene by employing the wave-function matching and the non-equilibrium Green's function technique. When the transmission is along the armchair direction, we show that the valley polarization and transmission can be improved by increasing the width of the strained region and increasing (decreasing) the extensional strain in the armchair (zigzag) direction. It is noted that the shear strain does not affect transmission and valley polarization. Furthermore, when we consider the smooth strain barrier, the valley-polarized transmission can be enhanced by increasing the smoothness of the strain barrier. We hope that our finding can shed new light on constructing graphene-based valleytronic and quantum computing devices by solely employing strain.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000977124700001 Publication Date 2023-04-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.7 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.7; 2023 IF: 2.649  
  Call Number UA @ admin @ c:irua:196718 Serial 8953  
Permanent link to this record
 

 
Author Ghorbanfekr, H.; Behler, J.; Peeters, F.M. pdf  doi
openurl 
  Title Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations Type A1 Journal article
  Year 2020 Publication (down) Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett  
  Volume 11 Issue 17 Pages 7363-7370  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000569375400061 Publication Date 2020-08-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.7 Times cited 24 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; Approved Most recent IF: 5.7; 2020 IF: 9.353  
  Call Number UA @ admin @ c:irua:171996 Serial 6546  
Permanent link to this record
 

 
Author Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Peeters, F.M.; Çakir, D. pdf  url
doi  openurl
  Title Assessment of sulfur-functionalized MXenes for li-ion battery applications Type A1 Journal article
  Year 2020 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 124 Issue 39 Pages 21293-21304  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The surface termination of MXenes greatly determines the electrochemical properties and ion kinetics on their surfaces. So far, hydroxyl-, oxygen-, and fluorine-terminated MXenes have been widely studied for energy storage applications. Recently, sulfur-functionalized MXene structures, which possess low diffusion barriers, have been proposed as candidate materials to enhance battery performance. We performed first-principles calculations on the structural, stability, electrochemical, and ion dynamic properties of Li-adsorbed sulfur-functionalized groups 3B, 4B, 5B, and 6B transition-metal (M)-based MXenes (i.e., M2CS2 with M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W). We performed phonon calculations, which indicated that all of the above M2CS2 MXenes, except for Sc, are dynamically stable at T = 0 K. The ground-state structure of each M2CS2 monolayer depends on the type of M atom. For instance, while sulfur prefers to sit at the FCC site on Ti2CS2, it occupies the HCP site of Cr-based MXene. We determined the Li adsorption configurations at different concentrations using the cluster expansion method. The highest maximum open-circuit voltages were computed for the group 4B element (i.e., Ti, Zr, and Hf)-based M2CS2, which are larger than 2.1 V, while their average voltages are approximately 1 V. The maximum voltage for the group 6B element (i.e., Cr, Mo, W)-based M2CS2 is less than 1 V, and the average voltage is less than 0.71 V. We found that S functionalization is helpful for capacity improvements over the O-terminated MXenes. In this respect, the computed storage gravimetric capacity may reach up to 417.4 mAh/g for Ti2CS2 and 404.5 mAh/g for V2CS2. Ta-, Cr-, Mo-, and W-based M2CS2 MXenes show very low capacities, which are less than 100 mAh/g. The Li surface diffusion energy barriers for all of the considered MXenes are less than 0.22 eV, which is favorable for high charging and discharging rates. Finally, ab initio molecular dynamic simulations performed at 400 K and bond-length analysis with respect to Li concentration verify that selected promising systems are robust against thermally induced perturbations that may induce structural transformations or distortions and undesirable Li release.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000577151900008 Publication Date 2020-09-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited 15 Open Access  
  Notes ; Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118F512 and the Air Force Office of Scientific Research under award no. FA9550-19-1-7048. This work was performed in part at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118C026. ; Approved Most recent IF: 3.7; 2020 IF: 4.536  
  Call Number UA @ admin @ c:irua:172693 Serial 6452  
Permanent link to this record
 

 
Author Akbali, B.; Yagmurcukardes, M.; Peeters, F.M.; Lin, H.-Y.; Lin, T.-Y.; Chen, W.-H.; Maher, S.; Chen, T.-Y.; Huang, C.-H. pdf  doi
openurl 
  Title Determining the molecular orientation on the metal nanoparticle surface through surface-enhanced Raman spectroscopy and density functional theory simulations Type A1 Journal article
  Year 2021 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 125 Issue 29 Pages 16289-16295  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract We report here the efficacy of surface-enhanced Raman spectroscopy (SERS) measurements as a probe for molecular orientation. 4-Aminobenzoic acid (PABA) on a surface consisting of silver (Ag) nanoparticles (NPs) is investigated. We find that the orientation of the PABA molecule on the SERS substrate is estimated based on the relative change in the magnitude of the C-H stretching bands on the SERS substrate, and it is found that the molecule assumes a horizontal orientation on the Ag-NP surface. The strong molecule-metal interaction is determined by an abnormal enhanced SERS band appearing at 980 cm(-1), and the peak is assigned to an out-of-plane amine vibrational mode, which is supported by our ab initio calculations. DFT-based Raman activity calculations corroborate the SERS results, revealing that (i) the PABA molecule attaches to the surface of Ag-NPs with its alpha dimers rather than single-molecule binding and (ii) the molecule preserves its alpha dimers in an aqueous environment. Our results demonstrate that SERS can be used to gain deeper insights into the molecular orientation on metal nanoparticle surfaces.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000680445800055 Publication Date 2021-07-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 2 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.536  
  Call Number UA @ admin @ c:irua:180455 Serial 6978  
Permanent link to this record
 

 
Author Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Mortazavi, B.; Ziabari, A.A.; Khatibani, A.B.; Nguyen, C., V; Ghergherehchi, M.; Gogova, D. pdf  doi
openurl 
  Title Point defects in a two-dimensional ZnSnN₂ nanosheet : a first-principles study on the electronic and magnetic properties Type A1 Journal article
  Year 2021 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 125 Issue 23 Pages 13067-13075  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The reduction of dimensionality is a very effective way to achieve appealing properties in two-dimensional materials (2DMs). First-principles calculations can greatly facilitate the prediction of 2DM properties and find possible approaches to enhance their performance. We employed first-principles calculations to gain insight into the impact of different types of point defects (vacancies and substitutional dopants) on the electronic and magnetic properties of a ZnSnN2 (ZSN) monolayer. We show that Zn, Sn, and N + Zn vacancy-defected structures are p-type conducting, while the defected ZSN with a N vacancy is n-type conducting. For substitutional dopants, we found that all doped structures are thermally and energetically stable. The most stable structure is found to be B-doping at the Zn site. The highest work function value (5.0 eV) has been obtained for Be substitution at the Sn site. Li-doping (at the Zn site) and Be-doping (at the Sn site) are p-type conducting, while B-doping (at the Zn site) is n-type conducting. We found that the considered ZSN monolayer-based structures with point defects are magnetic, except those with the N vacancy defects and Be-doped structures. The ab initio molecular dynamics simulations confirm that all substitutionally doped and defected structures are thermally stable. Thus, our results highlight the possibility of tuning the magnetism in ZnSnN2 monolayers through defect engineering.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000664312500063 Publication Date 2021-06-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.536  
  Call Number UA @ admin @ c:irua:179741 Serial 7012  
Permanent link to this record
 

 
Author Demiroglu, I.; Karaaslan, Y.; Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. pdf  url
doi  openurl
  Title Computation of the thermal expansion coefficient of graphene with Gaussian approximation potentials Type A1 Journal article
  Year 2021 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 125 Issue 26 Pages 14409-14415  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very expensive. Machine learning-based interatomic potentials trained with ab initio data have been successfully used in molecular dynamics simulations to decrease the computational cost without compromising the accuracy. In this study, we investigated using Gaussian approximation potentials to reproduce the density functional theory-level accuracy for graphene within both lattice dynamical and molecular dynamical methods, and to extend their applicability to larger length and time scales. Two such potentials are considered, GAP17 and GAP20. GAP17, which was trained with pristine graphene structures, is found to give closer results to density functional theory calculations at different scales. Further vibrational and structural analyses verify that the same conclusions can be deduced with density functional theory level in terms of the reasoning of the thermal expansion behavior, and the negative thermal expansion behavior is associated with long-range out-of-plane phonon vibrations. Thus, it is argued that the enabled larger system sizes by machine learning potentials may even enhance the accuracy compared to small-size-limited ab initio molecular dynamics.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000672734100027 Publication Date 2021-06-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.536  
  Call Number UA @ admin @ c:irua:179850 Serial 7719  
Permanent link to this record
 

 
Author Gjerding, M.N.; Cavalcante, L.S.R.; Chaves, A.; Thygesen, K.S. pdf  url
doi  openurl
  Title Efficient Ab initio modeling of dielectric screening in 2D van der Waals materials : including phonons, substrates, and doping Type A1 Journal article
  Year 2020 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 124 Issue 21 Pages 11609-11616  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The quantum electrostatic heterostructure (QEH) model allows for efficient computation of the dielectric screening properties of layered van der Waals (vdW)-bonded heterostructures in terms of the dielectric functions of the individual two-dimensional (2D) layers. Here, we extend the QEH model by including (1) contributions to the dielectric function from infrared active phonons in the 2D layers, (2) screening from homogeneous bulk substrates, and (3) intraband screening from free carriers in doped 2D semiconductor layers. We demonstrate the potential of the extended QEH model by calculating the dispersion of coupled phonons in multilayer stacks of hexagonal boron-nitride (hBN), the strong hybridization of plasmons and optical phonons in graphene/hBN heterostructures, the effect of substrate screening on the exciton series of monolayer MoS2, and the properties of hyperbolic plasmons in a doped phosphorene sheet. The new QEH code is distributed as a Python package with a simple command line interface and a comprehensive library of dielectric building blocks for the most common 2D materials, providing an efficient open platform for dielectric modeling of realistic vdW heterostructures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000614615900022 Publication Date 2020-05-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited Open Access  
  Notes Approved Most recent IF: 3.7; 2020 IF: 4.536  
  Call Number UA @ admin @ c:irua:176187 Serial 7852  
Permanent link to this record
 

 
Author Korkmaz, Y.A.; Bulutay, C.; Sevik, C. pdf  url
doi  openurl
  Title k · p parametrization and linear and circular dichroism in strained monolayer (Janus) transition metal dichalcogenides from first-principles Type A1 Journal article
  Year 2021 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 125 Issue 13 Pages 7439-7450  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Semiconductor monolayer transition metal dichalcogenides (TMDs) have brought a new paradigm by introducing optically addressable valley degree of freedom. Concomitantly, their high flexibility constitutes a unique platform that links optics to mechanics via valleytronics. With the intention to expedite the research in this direction, we investigated ten TMDs, namely MoS2, MoSe2, MoTe2, WS2, WSe2, WTe2, MoSSe, MoSeTe, WSSe, and WSeTe, which particularly includes their so-called janus types (JTMDs). First, we obtained their electronic band structures using regular and hybrid density functional theory (DFT) calculations in the presence of the spin-orbit coupling and biaxial or uniaxial strain. Our DFT results indicated that against the expectations based on their reported piezoelectric behavior, JTMDs typically interpolated between the standard band properties of the constituent TMDs without producing a novel feature. Next, by fitting to our DFT data we generated both spinless and spinful k center dot p parameter sets which are quite accurate over the K valley where the optical activity occurs. As an important application of this parametrization, we considered the circular and linear dichroism under strain. Among the studied (J)TMDs, WTe2 stood out with its largest linear dichroism under uniaxial strain because of its narrower band gap and large K valley uniaxial deformation potential. This led us to suggest WTe2 monolayer membranes for optical polarization-based strain measurements, or conversely, as strain tunable optical polarizers.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000639044400045 Publication Date 2021-03-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.536  
  Call Number UA @ admin @ c:irua:178264 Serial 8136  
Permanent link to this record
 

 
Author Ludu, A. url  doi
openurl 
  Title Fiber bundle description of flow and nonlinear hydrodynamics on circles Type A1 Journal article
  Year 2008 Publication (down) Journal of nonlinear mathematical physics Abbreviated Journal J Nonlinear Math Phy  
  Volume 15 Issue Pages 157-170  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We introduce a differential geometry description of the path lines, stream lines and particles contours in hydrodynamics. We present a generalized form of a Korteweg-de Vries type of equation for the exterior of a circle. Nonlinearities from the boundary conditions, surface tension and the Euler equations are taken into account, but the flow is considered inviscid and irrotational. For the circular case we describe the traveling waves shapes, solitons and the particles trajectories.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000263517200012 Publication Date 2008-09-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1402-9251;1776-0852; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 0.986 Times cited 1 Open Access  
  Notes Approved Most recent IF: 0.986; 2008 IF: 0.760  
  Call Number UA @ lucian @ c:irua:94603 Serial 1189  
Permanent link to this record
 

 
Author Ding, F.; Li, B.; Akopian, N.; Perinetti, U.; Chen, Y.H.; Peeters, F.M.; Rastelli, A.; Zwiller, V.; Schmidt, O.G. doi  openurl
  Title Single neutral excitons confined in AsBr3 in situ etched InGaAs quantum rings Type A1 Journal article
  Year 2011 Publication (down) Journal of nanoelectronics and optoelectronics Abbreviated Journal J Nanoelectron Optoe  
  Volume 6 Issue 1 Pages 51-57  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract We observe the evolution of single self-assembled semiconductor quantum dots into quantum rings during AsBr3 in situ etching. The direct three-dimensional imaging of In(Ga)As nanostructures embedded in GaAs matrix is demonstrated by selective wet chemical etching combined with atomic force microscopy. Single neutral excitons confined in these quantum rings are studied by magneto-photoluminescence. Oscillations in the exciton radiative recombination energy and in the emission intensity are observed under an applied magnetic field. Further, we demonstrate that the period of the oscillations can be tuned by a gate potential that modifies the exciton confinement. The experimental results, combined with calculations, indicate that the exciton Aharonov-Bohm effect may account for the observed effects.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000290692200005 Publication Date 2011-04-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1555-130X;1555-1318; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 0.497 Times cited 3 Open Access  
  Notes ; We acknowledge L. P. Kouwenhoven and Z. G. Wang for support, C. C. Bof Bufon, C. Deneke, V. Fomin, A. Govorov, S. Kiravittaya, and Wen-Hao Chang for their help and discussions. We are grateful for the financial support of NWO (VIDI), the CAS-MPG programm, the DFG (FOR730), BMBF (No. 01BM459), NSFC China (60625402), and Flemish Science Foundation (FWO-V1). ; Approved Most recent IF: 0.497; 2011 IF: 0.556  
  Call Number UA @ lucian @ c:irua:90187 Serial 3025  
Permanent link to this record
 

 
Author Ludu, A.; Van Deun, J.; Milošević, M.V.; Cuyt, A.; Peeters, F.M. pdf  doi
openurl 
  Title Analytic treatment of vortex states in cylindrical superconductors in applied axial magnetic field Type A1 Journal article
  Year 2010 Publication (down) Journal of mathematical physics Abbreviated Journal J Math Phys  
  Volume 51 Issue 8 Pages 082903,1-082903,29  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We solve the linear GinzburgLandau (GL) equation in the presence of a uniform magnetic field with cylindrical symmetry and we find analytic expressions for the eigenfunctions in terms of the confluent hypergeometric functions. The discrete spectrum results from an implicit equation associated to the boundary conditions and it is resolved in analytic form using the continued fractions formalism. We study the dependence of the spectrum and the eigenfunctions on the sample size and the surface conditions for solid and hollow cylindrical superconductors. Finally, the solutions of the nonlinear GL formalism are constructed as expansions in the linear GL eigenfunction basis and selected by minimization of the free energy. We present examples of vortex states and their energies for different samples in enhancing/suppressing superconductivity surroundings.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000281905000026 Publication Date 2010-08-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-2488; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.077 Times cited 10 Open Access  
  Notes ; ; Approved Most recent IF: 1.077; 2010 IF: 1.291  
  Call Number UA @ lucian @ c:irua:84880 Serial 106  
Permanent link to this record
 

 
Author Goncalves, W.C.; Sardella, E.; Becerra, V.F.; Milošević, M.V.; Peeters, F.M. doi  openurl
  Title Numerical solution of the time dependent Ginzburg-Landau equations for mixed (d plus s)-wave superconductors Type A1 Journal article
  Year 2014 Publication (down) Journal of mathematical physics Abbreviated Journal J Math Phys  
  Volume 55 Issue 4 Pages 041501  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The time-dependent Ginzburg-Landau formalism for (d + s)-wave superconductors and their representation using auxiliary fields is investigated. By using the link variable method, we then develop suitable discretization of these equations. Numerical simulations are carried out for a mesoscopic superconductor in a homogeneous perpendicular magnetic field which revealed peculiar vortex states. (C) 2014 AIP Publishing LLC.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000336084100001 Publication Date 2014-04-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-2488;1089-7658; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.077 Times cited 6 Open Access  
  Notes ; We thank the Brazilian Agency FAPESP and Flemish Science Foundation (FSF) (FWO-Vlaanderen) for financial support. M. V. M. acknowledges support from the CAPES-PVE program. ; Approved Most recent IF: 1.077; 2014 IF: 1.243  
  Call Number UA @ lucian @ c:irua:117728 Serial 2407  
Permanent link to this record
 

 
Author Berdiyorov, G.R.; Cabral, L.R.E.; Peeters, F.M. pdf  doi
openurl 
  Title Surface barrier for flux entry and exit in mesoscopic superconducting systems Type A1 Journal article
  Year 2005 Publication (down) Journal of mathematical physics Abbreviated Journal J Math Phys  
  Volume 46 Issue 9 Pages 095105  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The energy barrier which has to be overcome for a single vortex to enter or exit the sample is studied for thin superconducting disks, rings, and squares using the nonlinear Ginzburg-Landau theory. The shape and the height of the nucleation barrier is investigated for different sample radii and thicknesses and for different values of the Ginzburg-Landau parameter kappa. It is shown that the London theory considerably overestimates (underestimates) the energy barrier for vortex expulsion (penetration). (c) 2005 American Institute of Physics.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000232206700005 Publication Date 2005-09-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-2488; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.077 Times cited 18 Open Access  
  Notes Approved Most recent IF: 1.077; 2005 IF: 1.192  
  Call Number UA @ lucian @ c:irua:103142 Serial 3393  
Permanent link to this record
 

 
Author Kahraman, Z.; Yagmurcukardes, M.; Sahin, H. pdf  doi
openurl 
  Title Functionalization of single-layer TaS₂ and formation of ultrathin Janus structures Type A1 Journal article
  Year 2020 Publication (down) Journal Of Materials Research Abbreviated Journal J Mater Res  
  Volume 35 Issue 11 Pages 1397-1406  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Ab initio calculations are performed to investigate the structural, vibrational, electronic, and piezoelectric properties of functionalized single layers of TaS2. We find that single-layer TaS2 is a suitable host material for functionalization via fluorination and hydrogenation. The one-side fluorinated (FTaS2) and hydrogenated (HTaS2) single layers display indirect gap semiconducting behavior in contrast to bare metallic TaS2. On the other hand, it is shown that as both surfaces of TaS2 are saturated anti-symmetrically, the formed Janus structure is a dynamically stable metallic single layer. In addition, it is revealed that out-of-plane piezoelectricity is created in all anti-symmetric structures. Furthermore, the Janus-type single-layer has the highest specific heat capacity to which longitudinal and transverse acoustical phonon modes have contribution at low temperatures. Our findings indicate that single-layer TaS2 is suitable for functionalization via H and F atoms that the formed, anti-symmetric structures display distinctive electronic, vibrational, and piezoelectric properties.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000540764300005 Publication Date 2020-04-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0884-2914 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.7 Times cited 1 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 the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). ; Approved Most recent IF: 2.7; 2020 IF: 1.673  
  Call Number UA @ admin @ c:irua:170185 Serial 6525  
Permanent link to this record
 

 
Author Ferreira da Costa, L.; de Lucena, L.C.F.L.; de Lucena, A.E.F.L.; Grangeiro de Barros, A. doi  openurl
  Title Use of Banana Fibers in SMA Mixtures Type A1 Journal article
  Year 2020 Publication (down) Journal Of Materials In Civil Engineering Abbreviated Journal J Mater Civil Eng  
  Volume 32 Issue 1 Pages 04019341  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Energy and Materials in Infrastructure and Buildings (EMIB)  
  Abstract Asphalt binder draindown is a potential issue related to stone matrix asphalt (SMA) mixtures. One convenient approach for reducing binder drainage is the use of fibers as stabilizing additives. This study assesses the feasibility of incorporating fibers from banana plants into an SMA mixture as a proposed use for residues from banana cultivation. We found the fiber content capable of preventing draindown and subsequently evaluated the influence of fiber length on the mechanical properties of an SMA mixture. Samples were prepared in a Superpave gyratory compactor with four different fiber lengths (5, 10, 15, and 20 mm) at a fixed content (0.3% by weight) and then compared to samples without fibers. Indirect tensile strength, resilient and dynamic modulus, flow number, and fatigue life tests were conducted. Overall, fibers improved the mechanical properties analyzed. These enhancements were more pronounced for the samples with 15- and 20-mm fibers. Thus, a smaller number of longer fibers was more beneficial to the fiber reinforcement of mixtures than a larger number of shorter fibers.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000497709300014 Publication Date 2019-11-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0899-1561 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.2 Times cited Open Access  
  Notes Approved Most recent IF: 3.2; 2020 IF: 1.644  
  Call Number UA @ admin @ c:irua:178728 Serial 8719  
Permanent link to this record
 

 
Author Çakir, D.; Sevik, C.; Peeters, F.M. doi  openurl
  Title Engineering electronic properties of metal-MoSe2 interfaces using self-assembled monolayers Type A1 Journal article
  Year 2014 Publication (down) Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C  
  Volume 2 Issue 46 Pages 9842-9849  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Metallic contacts are critical components of electronic devices and the presence of a large Schottky barrier is detrimental for an optimal device operation. Here, we show by using first-principles calculations that a self-assembled monolayer (SAM) of polar molecules between the metal electrode and MoSe2 monolayer is able to convert the Schottky contact into an almost Ohmic contact. We choose -CH3 and -CF3 terminated short-chain alkylthiolate (i.e. SCH3 and fluorinated alkylthiolates (SCF3)) based SAMs to test our approach. We consider both high (Au) and low (Sc) work function metals in order to thoroughly elucidate the role of the metal work function. In the case of Sc, the Fermi level even moves into the conduction band of the MoSe2 monolayer upon SAM insertion between the metal surface and the MoSe2 monolayer, and hence possibly switches the contact type from Schottky to Ohmic. The usual Fermi level pinning at the metal-transition metal dichalcogenide (TMD) contact is shown to be completely removed upon the deposition of a SAM. Systematic analysis indicates that the work function of the metal surface and the energy level alignment between the metal electrode and the TMD monolayer can be tuned significantly by using SAMs as a buffer layer. These results clearly indicate the vast potential of the proposed interface engineering to modify the physical and chemical properties of MoSe2.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000344998700007 Publication Date 2014-10-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7526;2050-7534; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.256 Times cited 22 Open Access  
  Notes ; Part of this work is supported by the Flemish Science Foundation (FWO-VI) 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). D. C. is supported by a FWO Pegasus-short Marie Curie Fellowship. C. S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK 113F096), Anadolu University (BAP-1306F281, -1404F158) and Turkish Academy of Science (TUBA). ; Approved Most recent IF: 5.256; 2014 IF: 4.696  
  Call Number UA @ lucian @ c:irua:122157 Serial 1046  
Permanent link to this record
 

 
Author Iyikanat, F.; Yagmurcukardes, M.; Senger, R.T.; Sahin, H. url  doi
openurl 
  Title Tuning electronic and magnetic properties of monolayer \alpha-RuCl3 by in-plane strain Type A1 Journal article
  Year 2018 Publication (down) Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C  
  Volume 6 Issue 8 Pages 2019-2025  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract By employing density functional theory-based methods, the structural, vibrational, electronic, and magnetic properties of monolayer -RuCl3 were investigated. It was demonstrated that ferromagnetic (FM) and zigzag-antiferromagnetic (ZZ-AFM) spin orders in the material have very close total energies with the latter being the ground state. We found that each Ru atom possesses a magnetic moment of 0.9 (B) and the material exhibits strong magnetic anisotropy. While both phases exhibit indirect gaps, the FM phase is a magnetic semiconductor and the ZZ-AFM phase is a non-magnetic semiconductor. The structural stability of the material was confirmed by phonon calculations. Moreover, dynamical analysis revealed that the magnetic order in the material can be monitored via Raman measurements of the crystal structure. In addition, the magnetic ground state of the material changes from ZZ-AFM to FM upon certain applied strains. Valence and conduction band-edges of the material vary considerably under in-plane strains. Owing to the stable lattice structure and unique and controllable magnetic properties, monolayer -RuCl3 is a promising material in nanoscale device applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000426483800015 Publication Date 2018-01-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7526; 2050-7534 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.256 Times cited 16 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 number 116C073. H. S. also acknowledges support from Bilim Akademisi-The Science Academy, Turkey, under the BAGEP program. ; Approved Most recent IF: 5.256  
  Call Number UA @ lucian @ c:irua:149900UA @ admin @ c:irua:149900 Serial 4952  
Permanent link to this record
 

 
Author Pandey, T.; Peeters, F.M.; Milošević, M.V. doi  openurl
  Title High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity Type A1 Journal article
  Year 2023 Publication (down) Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal  
  Volume 11 Issue 33 Pages 11185-11194  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001041124900001 Publication Date 2023-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7526; 2050-7534 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 6.4 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 6.4; 2023 IF: 5.256  
  Call Number UA @ admin @ c:irua:198296 Serial 8821  
Permanent link to this record
 

 
Author Berdiyorov, G.R.; Neek-Amal, M.; Hussein, I.A.; Madjet, M.E.; Peeters, F.M. url  doi
openurl 
  Title Large CO2 uptake on a monolayer of CaO Type A1 Journal article
  Year 2017 Publication (down) Journal of materials chemistry A : materials for energy and sustainability Abbreviated Journal J Mater Chem A  
  Volume 5 Issue 5 Pages 2110-2114  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity (similar to 0.4 g CO2 per g adsorbent). The CaO + CO2 system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO2 against other major greenhouse gases such as CH4 and N2O. These advantages make this material a very promising candidate for CO2 capture and storage applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000395074300035 Publication Date 2016-12-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7488; 2050-7496 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.867 Times cited 2 Open Access  
  Notes ; ; Approved Most recent IF: 8.867  
  Call Number UA @ lucian @ c:irua:142034 Serial 4556  
Permanent link to this record
 

 
Author Çakir, D.; Sevik, C.; Gulseren, O.; Peeters, F.M. doi  openurl
  Title Mo2C as a high capacity anode material: a first-principles study Type A1 Journal article
  Year 2016 Publication (down) Journal of materials chemistry A : materials for energy and sustainability Abbreviated Journal J Mater Chem A  
  Volume 4 Issue 16 Pages 6029-6035  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  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.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000374790700033 Publication Date 2016-03-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7488; 2050-7496 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.867 Times cited 202 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), 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  
  Call Number UA @ lucian @ c:irua:144763 Serial 4669  
Permanent link to this record
Select All    Deselect All
 |   | 
Details
   print

Save Citations:
Export Records: