|   | 
Details
   web
Records
Author Akgenc, B.; Sarikurt, S.; Yagmurcukardes, M.; Ersan, F.
Title Aluminum and lithium sulfur batteries : a review of recent progress and future directions Type A1 Journal article
Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 33 Issue 25 Pages 253002
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Advanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve the electrochemical performance of batteries, it is uttermost important to develop advanced electrode materials. Moreover, the cathode material is also important that it restricts the efficiency and practical application of aluminum-ion batteries. Among the potential cathode materials, sulfur has become an important candidate material for aluminum-ion batteries cause of its considerable specific capacity. Two-dimensional materials are currently potential candidates as electrodes from lab-scale experiments to possible pragmatic theoretical studies. In this review, the fundamental principles, historical progress, latest developments, and major problems in Li-S and Al-S batteries are reviewed. Finally, future directions in terms of the experimental and theoretical applications have prospected.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000655281200001 Publication Date 2021-04-22
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 2.649 Times cited (up) Open Access OpenAccess
Notes Approved Most recent IF: 2.649
Call Number UA @ admin @ c:irua:179034 Serial 6971
Permanent link to this record
 

 
Author Kocabas, T.; Cakir, D.; Sevik, C.
Title First-principles discovery of stable two-dimensional materials with high-level piezoelectric response Type A1 Journal article
Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 33 Issue 11 Pages 115705
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The rational design of two-dimensional (2D) piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical applications. Several materials possessing high piezoelectric response have been reported so far, but a high-throughput first-principles approach to estimate the piezoelectric potential of layered materials has not been performed yet. In this study, we systematically investigated the piezoelectric (e(11), d(11)) and elastic (C-11 and C-12) properties of 128 thermodynamically stable 2D semiconductor materials by employing first-principle methods. Our high-throughput approach demonstrates that the materials containing Group-V elements produce significantly high piezoelectric strain constants, d(11) > 40 pm V-1, and 49 of the materials considered have the e(11) coefficient higher than MoS2 insomuch as BrSSb has one of the largest d(11) with a value of 373.0 pm V-1. Moreover, we established a simple empirical model in order to estimate the d(11) coefficients by utilizing the relative ionic motion in the unit cell and the polarizability of the individual elements in the compounds.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000605852800001 Publication Date 2020-12-15
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 (up) Open Access Not_Open_Access
Notes Approved Most recent IF: 2.649
Call Number UA @ admin @ c:irua:193761 Serial 7971
Permanent link to this record
 

 
Author Silva, F.C.O.; Menezes, R.M.; Cabral, L.R.E.; de Souza Silva, C.C.
Title Formation and stability of conformal spirals in confined 2D crystals Type A1 Journal article
Year 2020 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 32 Issue 50 Pages 505401
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate the ground-state and dynamical properties of nonuniform two-dimensional (2D) clusters of long-range interacting particles. We demonstrate that, when the confining external potential is designed to produce an approximate 1/ r 2 density profile, the particles crystallize into highly ordered structures featuring spiral crystalline lines. Despite the strong inhomogeneity of the observed configurations, most of them are characterized by small density of topological defects, typical of conformal crystals, and the net topological charge induced by the simply-connected geometry of the system is concentrated near the cluster center. These crystals are shown to be robust with respect to thermal fluctuations up to a certain threshold temperature, above which the net charge is progressively redistributed from the center to the rest of the system and the topological order is lost. The crystals are also resilient to the shear stress produced by a small nonuniform azimuthal force field, rotating as a rigid body (RB). For larger forces, topological defects proliferate and the RB rotation gives place to plastic flow.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2020-08-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984 ISBN Additional Links UA library record
Impact Factor 2.7 Times cited (up) Open Access
Notes Approved Most recent IF: 2.7; 2020 IF: 2.649
Call Number UA @ admin @ c:irua:191093 Serial 7978
Permanent link to this record
 

 
Author Bulut, P.; Beceren, B.; Yildirim, S.; Sevik, C.; Gurel, T.
Title Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles Type A1 Journal article
Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 33 Issue 1 Pages 015501
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were calculated by using generalized gradient approximation. Calculated properties are in good agreement with available experimental values. Electronic and thermoelectric properties were investigated both with and without considering spin-orbit coupling (SOC) effect which is found to have a strong influence on p-type Seebeck coefficient as well as the power factor of the ZB-AgI. By inclusion of SOC, a reduction of the band-gap and p-type Seebeck coefficients as well as the power factor was found which is the indication of that spin-orbit interaction cannot be ignored for p-type thermoelectric properties of the ZB-AgI. By using deformation potential theory for electronic relaxation time and experimentally predicted lattice thermal conductivity, we obtained aZTvalue 1.69 (0.89) at 400 K for n-type (p-type) carrier concentration of 1.5 x 10(18)(4.6 x10(19)) cm(-3)that makes ZB-AgI as a promising room temperature thermoelectric material.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000577217600001 Publication Date 2020-09-14
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 2.649 Times cited (up) Open Access Not_Open_Access
Notes Approved Most recent IF: 2.649
Call Number UA @ admin @ c:irua:193762 Serial 8425
Permanent link to this record
 

 
Author Szaszko-Bogar, V.; Foeldi, P.; Peeters, F.M.
Title Oscillating spin-orbit interaction as a source of spin-polarized wavepackets in two-terminal nanoscale devices Type A1 Journal article
Year 2014 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 26 Issue 13 Pages 135302
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Ballistic transport through nanoscale devices with time-dependent Rashba-type spin- orbit interaction (SOI) can lead to spin-polarized wavepackets that appear even for completely unpolarized input. The SOI that oscillates in a finite domain generates density and spin polarization fluctuations that leave the region as propagating waves. In particular, spin polarization has space and time dependence even in regions without SOI. Our results are based on an analytical solution of the time-dependent Schrodinger equation. The relevant Floquet quasi-energies that are obtained appear in the energy spectrum of both the transmitted and the reflected waves.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos Publication Date 0000-00-00
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 (up) Open Access
Notes Approved Most recent IF: 2.649; 2014 IF: 2.346
Call Number UA @ lucian @ c:irua:116844 Serial 2533
Permanent link to this record
 

 
Author Van Tendeloo, G.; Lebedev, O.I.; Collart, O.; Cool, P.; Vansant, E.F.
Title Structure of nanoscale mesoporous silica spheres? Type A1 Journal article
Year 2003 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 15 Issue Pages S3037-S3046
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos Publication Date 0000-00-00
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 (up) Open Access
Notes Approved Most recent IF: 2.649; 2003 IF: 1.757
Call Number UA @ lucian @ c:irua:46265 Serial 3313
Permanent link to this record
 

 
Author Cukaric, N.A.; Partoens, B.; Tadic, M.Z.; Arsoski, V.V.; Peeters, F.M.
Title The 30-band k . p theory of valley splitting in silicon thin layers Type A1 Journal article
Year 2016 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 28 Issue 28 Pages 195303
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The valley splitting of the conduction-band states in a thin silicon-on-insulator layer is investigated using the 30-band k . p theory. The system composed of a few nm thick Si layer embedded within thick SiO2 layers is analyzed. The valley split states are found to cross periodically with increasing quantum well width, and therefore the energy splitting is an oscillatory function of the quantum well width, with period determined by the wave vector K-0 of the conduction band minimum. Because the valley split states are classified by parity, the optical transition between the ground hole state and one of those valley split conduction band states is forbidden. The oscillations in the valley splitting energy decrease with electric field and with smoothing of the composition profile between the well and the barrier by diffusion of oxygen from the SiO2 layers to the Si quantum well. Such a smoothing also leads to a decrease of the interband transition matrix elements. The obtained results are well parametrized by the effective two-valley model, but are found to disagree from previous 30-band calculations. This discrepancy could be traced back to the fact that the basis for the numerical solution of the eigenproblem must be restricted to the first Brillouin zone in order to obtain quantitatively correct results for the valley splitting.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000374394700009 Publication Date 2016-04-19
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 2.649 Times cited (up) Open Access
Notes ; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ; Approved Most recent IF: 2.649
Call Number UA @ lucian @ c:irua:133610 Serial 4261
Permanent link to this record
 

 
Author Vanherck, J.; Sorée, B.; Magnus, W.
Title Anisotropic bulk and planar Heisenberg ferromagnets in uniform, arbitrarily oriented magnetic fields Type A1 Journal article
Year 2018 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 30 Issue 27 Pages 275801
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Today, further downscaling of mobile electronic devices poses serious problems, such as energy consumption and local heat dissipation. In this context, spin wave majority gates made of very thin ferromagnetic films may offer a viable alternative. However, similar downscaling of magnetic thin films eventually enforces the latter to operate as quasi-2D magnets, the magnetic properties of which are not yet fully understood, especially those related to anisotropies and external magnetic fields in arbitrary directions. To this end, we have investigated the behaviour of an easy-plane and easy-axis anisotropic ferromagnet-both in two and three dimensions-subjected to a uniform magnetic field, applied along an arbitrary direction. In this paper, a spin-1/2 Heisenberg Hamiltonian with anisotropic exchange interactions is solved using double-time temperature-dependent Green's functions and the Tyablikov decoupling approximation. We determine various magnetic properties such as the Curie temperature and the magnetization as a function of temperature and the applied magnetic field, discussing the impact of the system's dimensionality and the type of anisotropy. The magnetic reorientation transition taking place in anisotropic Heisenberg ferromagnets is studied in detail. Importantly, spontaneous magnetization is found to be absent for easy-plane 2D spin systems with short range interactions.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000434980600001 Publication Date 2018-05-21
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 (up) Open Access
Notes ; ; Approved Most recent IF: 2.649
Call Number UA @ lucian @ c:irua:151945UA @ admin @ c:irua:151945 Serial 5012
Permanent link to this record
 

 
Author Monarkha, Y.P.; Peeters, F.M.; Sokolov, S.S.
Title Edge excitations of a 2D electron solid in a magnetic field Type A1 Journal article
Year 1997 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 9 Issue Pages 1537-1545
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos A1997WK00500016 Publication Date 0000-00-00
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 (up) 1 Open Access
Notes Approved Most recent IF: 2.649; 1997 IF: 1.479
Call Number UA @ lucian @ c:irua:19294 Serial 787
Permanent link to this record
 

 
Author Nasr Esfahani, D.; Covaci, L.; Peeters, F.M.
Title Surface correlation effects in two-band strongly correlated slabs Type A1 Journal article
Year 2014 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 26 Issue 7 Pages 075601-75609
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using an extension of the Gutzwiller approximation for an inhomogeneous system, we study the two-band Hubbard model with unequal band widths for a slab geometry. The aim is to investigate the mutual effect of individual bands on the spatial distribution of quasi-particle weight and charge density, especially near the surface of the slab. The main effect of the difference in band width is the presence of two different length scales corresponding to the quasi-particle profile of each band. This is enhanced in the vicinity of the critical interaction of the narrow band where an orbitally selective Mott transition occurs and a surface dead layer forms for the narrow band. For the doped case, two different regimes of charge transfer between the surface and the bulk of the slab are revealed. The charge transfer from surface/ center to center/ surface depends on both the doping level and the average relative charge accumulated in each band. Such effects could also be of importance when describing the accumulation of charges at the interface between structures made of multi-band strongly correlated materials.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000330719500009 Publication Date 2014-01-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited (up) 1 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. One of us (LC) is a postdoctoral fellow of the FWO-Vl. ; Approved Most recent IF: 2.649; 2014 IF: 2.346
Call Number UA @ lucian @ c:irua:115723 Serial 3395
Permanent link to this record
 

 
Author Peelaers, H.; Durgun, E.; Partoens, B.; Bilc, D.I.; Ghosez, P.; Van de Walle, C.G.; Peeters, F.M.
Title Ab initio study of hydrogenic effective mass impurities in Si nanowires Type A1 Journal article
Year 2017 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 29 Issue 29 Pages 095303
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G(0)W(0) calculations.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000395103900002 Publication Date 2017-01-06
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 (up) 1 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the NSF MRSEC Program under award No. DMR11-21053, and the Army Research Office (W911NF-13-1-0380). DIB acknowledges financial support from the grant of the Romanian National Authority for Scientific Research, CNCS UEFISCDI, project No. PN-II-RU-TE-2011-3-0085. Ph G acknowledges a research professorship of the Francqui foundation and financial support of the ARC project AIMED and FNRS project HiT4FiT. This research used resources of the Ceci HPC Center funded by F R S-FNRS (Grant No. 2.5020.1) and of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. ; Approved Most recent IF: 2.649
Call Number UA @ lucian @ c:irua:142447 Serial 4584
Permanent link to this record
 

 
Author Lebedev, N.; Stehno, M.; Rana, A.; Gauquelin, N.; Verbeeck, J.; Brinkman, A.; Aarts, J.
Title Inhomogeneous superconductivity and quasilinear magnetoresistance at amorphous LaTiO₃/SrTiO₃ interfaces Type A1 Journal article
Year 2020 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 33 Issue 5 Pages 055001
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We have studied the transport properties of LaTiO3/SrTiO3 (LTO/STO) heterostructures. In spite of 2D growth observed in reflection high energy electron diffraction, transmission electron microscopy images revealed that the samples tend to amorphize. Still, we observe that the structures are conducting, and some of them exhibit high conductance and/or superconductivity. We established that conductivity arises mainly on the STO side of the interface, and shows all the signs of the two-dimensional electron gas usually observed at interfaces between STO and LTO or LaAlO3, including the presence of two electron bands and tunability with a gate voltage. Analysis of magnetoresistance (MR) and superconductivity indicates the presence of spatial fluctuations of the electronic properties in our samples. That can explain the observed quasilinear out-of-plane MR, as well as various features of the in-plane MR and the observed superconductivity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000588209300001 Publication Date 2020-10-14
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 (up) 1 Open Access OpenAccess
Notes ; NL and JA gratefully acknowledge the financial support of the research program DESCO, which is financed by the Netherlands Organisation for Scientific Research (NWO). The authors thank J Jobst, S Smink, K Lahabi and G Koster for useful discussion. ; Approved Most recent IF: 2.7; 2020 IF: 2.649
Call Number UA @ admin @ c:irua:173679 Serial 6545
Permanent link to this record
 

 
Author González-García, A.; López-Pérez, W.; González-Hernández, R.; Bacaksiz, C.; Šabani, D.; Milošević, M.V.; Peeters, F.M.
Title Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design Type A1 Journal article
Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 33 Issue 14 Pages 145803
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms. In all cases, we reveal presence of strong Dzyaloshinskii–Moriya interaction. These results indicate novel pathways towards two-dimensional chiral magnetic materials by design, tailored for desired applications in magneto-electronics.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000626453600001 Publication Date 2021-04-07
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 2.649 Times cited (up) 1 Open Access OpenAccess
Notes Approved Most recent IF: 2.649
Call Number CMT @ cmt @c:irua:177483 Serial 6755
Permanent link to this record
 

 
Author Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B.
Title Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry Type A1 Journal article
Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 33 Issue 32 Pages 325702
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000666698000001 Publication Date 2021-05-28
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 (up) 1 Open Access Not_Open_Access
Notes Approved Most recent IF: 2.649
Call Number UA @ admin @ c:irua:179647 Serial 6974
Permanent link to this record
 

 
Author Tomecka, D.M.; Kamieniarz, G.; Partoens, B.; Peeters, F.M.
Title Ground state configurations and melting of two-dimensional non-uniformly charged classical clusters Type A1 Journal article
Year 2009 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 21 Issue 15 Pages 155301,1-155301,7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We consider classical two-dimensional (2D) Coulomb clusters consisting of two species containing five particles with charge q1 and five with charge q2, respectively. Using Monte Carlo and molecular dynamics (MD) simulations, we investigated the ground state configurations as well as radial and angular displacements of particles as a function of temperature and their dependence on the ratio q = q2/q1. We found new configurations and a new multi-step melting behavior for q sufficiently different from the uniform charge limit q = 1.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000264708600007 Publication Date 2009-03-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited (up) 2 Open Access
Notes Approved Most recent IF: 2.649; 2009 IF: 1.964
Call Number UA @ lucian @ c:irua:76412 Serial 1384
Permanent link to this record
 

 
Author Moors, K.; Sorée, B.; Magnus, W.
Title Validity criteria for Fermi's golden rule scattering rates applied to metallic nanowires Type A1 Journal article
Year 2016 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 28 Issue 28 Pages 365302
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Fermi's golden rule underpins the investigation of mobile carriers propagating through various solids, being a standard tool to calculate their scattering rates. As such, it provides a perturbative estimate under the implicit assumption that the effect of the interaction Hamiltonian which causes the scattering events is sufficiently small. To check the validity of this assumption, we present a general framework to derive simple validity criteria in order to assess whether the scattering rates can be trusted for the system under consideration, given its statistical properties such as average size, electron density, impurity density et cetera. We derive concrete validity criteria for metallic nanowires with conduction electrons populating a single parabolic band subjected to different elastic scattering mechanisms: impurities, grain boundaries and surface roughness.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000380754400013 Publication Date 2016-07-12
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 (up) 2 Open Access
Notes ; ; Approved Most recent IF: 2.649
Call Number UA @ lucian @ c:irua:135011 Serial 4274
Permanent link to this record
 

 
Author Simchi, H.; Simchi, M.; Fardmanesh, M.; Peeters, F.M.
Title Phase transition and field effect topological quantum transistor made of monolayer MoS2 Type A1 Journal article
Year 2018 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 30 Issue 23 Pages 235303
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study topological phase transitions and topological quantum field effect transistor in monolayer molybdenum disulfide (MoS2) using a two-band Hamiltonian model. Without considering the quadratic (q(2)) diagonal term in the Hamiltonian, we show that the phase diagram includes quantum anomalous Hall effect, quantum spin Hall effect, and spin quantum anomalous Hall effect regions such that the topological Kirchhoff law is satisfied in the plane. By considering the q(2) diagonal term and including one valley, it is shown that MoS2 has a non-trivial topology, and the valley Chern number is non-zero for each spin. We show that the wave function is (is not) localized at the edges when the q(2) diagonal term is added (deleted) to (from) the spin-valley Dirac mass equation. We calculate the quantum conductance of zigzag MoS2 nanoribbons by using the nonequilibrium Green function method and show how this device works as a field effect topological quantum transistor.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000432821600001 Publication Date 2018-04-26
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 (up) 2 Open Access
Notes ; ; Approved Most recent IF: 2.649
Call Number UA @ lucian @ c:irua:151457UA @ admin @ c:irua:151457 Serial 5035
Permanent link to this record
 

 
Author Gonzalez-Garcia, A.; Lopez-Perez, W.; Gonzalez-Hernandez, R.; Rivera-Julio, J.; Espejo, C.; Milošević, M.V.; Peeters, F.M.
Title Two-dimensional hydrogenated buckled gallium arsenide: an ab initio study Type A1 Journal article
Year 2020 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 32 Issue 14 Pages 145502
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract First-principles calculations have been carried out to investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated GaAs with three possible geometries: chair, zigzag-line and boat configurations. The effect of van der Waals interactions on 2D H-GaAs systems has also been studied. These configurations were found to be energetic and dynamic stable, as well as having a semiconducting character. Although 2D GaAs adsorbed with H tends to form a zigzag-line configuration, the energy differences between chair, zigzag-line and boat are very small which implies the metastability of the system. Chair and boat configurations display a – direct bandgap nature, while pristine 2D-GaAs and zigzag-line are indirect semiconductors. The bandgap sizes of all configurations are also hydrogen dependent, and wider than that of pristine 2D-GaAs with both PBE and HSE functionals. Even though DFT-vdW interactions increase the adsorption energies and reduce the equilibrium distances of H-GaAs systems, it presents, qualitatively, the same physical results on the stability and electronic properties of our studied systems with PBE functional. According to our results, 2D buckled gallium arsenide is a good candidate to be synthesized by hydrogen surface passivation as its group III-V partners 2D buckled gallium nitride and boron nitride. The hydrogenation of 2D-GaAs tunes the bandgap of pristine 2D-GaAs, which makes it a potential candidate for optoelectronic applications in the blue and violet ranges of the visible electromagnetic spectrum.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000507894400001 Publication Date 2019-12-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record
Impact Factor 2.7 Times cited (up) 2 Open Access
Notes ; This work has been carried out by 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. The authors gratefully acknowledge the support from the High Performance Computing core facility CalcUA and the TOPBOF project at the University of Antwerp, Belgium; and the computing time granted on the supercomputer Mogon at Johannes Gutenberg University Mainz (hpc.uni-mainz.de). ; Approved Most recent IF: 2.7; 2020 IF: 2.649
Call Number UA @ admin @ c:irua:165644 Serial 6330
Permanent link to this record
 

 
Author Freire, J.A.K.; Peeters, F.M.; Freire, V.N.; Farias, G.A.
Title Exciton trapping in magnetic wire structures Type A1 Journal article
Year 2001 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 13 Issue Pages 3283-3295
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000168269200006 Publication Date 2002-08-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited (up) 3 Open Access
Notes Approved Most recent IF: 2.649; 2001 IF: 1.611
Call Number UA @ lucian @ c:irua:37302 Serial 1121
Permanent link to this record
 

 
Author de Meester, R.H.J.; Peeters, F.M.
Title Non monotonic behavior of the energy levels of quantum wells with a large mass mismatch in the presence of an in-plane magnetic field Type A1 Journal article
Year 1999 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 11 Issue Pages 6207-6216
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000082236700015 Publication Date 0000-00-00
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 (up) 3 Open Access
Notes Approved Most recent IF: 2.649; 1999 IF: 1.639
Call Number UA @ lucian @ c:irua:27021 Serial 2349
Permanent link to this record
 

 
Author Simoen, E.; Loo, R.; Claeys, C.; de Gryse, O.; Clauws, P.; van Landuyt, J.; Lebedev, O.
Title Optical spectroscopy of oxygen precipitates in heavily doped p-type silicon Type A1 Journal article
Year 2002 Publication Journal of physics : condensed matter T2 – Conference on Extended Defects in Semiconductors (EDS 2002), JUN 01-06, 2002, BOLOGNA, ITALY Abbreviated Journal J Phys-Condens Mat
Volume 14 Issue 48 Pages 13185-13193
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Results are presented on the photoluminescence (PL) characterization of heavily doped p(+) Czochralski silicon, which has been subjected to a two-step, oxygen precipitation heat treatment. It will be shown that the presence of oxygen precipitates gives rise to the D1, D2 and D5 lines, where the energy of the D1 line shifts to lower values for a stronger degree of precipitation. The occurrence of these PL features is also a function of the boron concentration in the p(+) material. The PL results are compared with Fourier transform infrared absorption data and with transmission electron microscope, results. From this, it is concluded that PL has a good potential for use in the assessment of oxygen precipitation in heavily doped silicon.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000180091100068 Publication Date 2002-11-23
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 (up) 3 Open Access
Notes Approved Most recent IF: 2.649; 2002 IF: 1.775
Call Number UA @ lucian @ c:irua:103326 Serial 2477
Permanent link to this record
 

 
Author Oncel, N.; Çakir, D.; Dil, J.H.; Slomski, B.; Landolt, G.
Title Angle-resolved synchrotron photoemission and density functional theory on the iridium modified Si(111) surface Type A1 Journal article
Year 2014 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 26 Issue 28 Pages 285501
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The physical and electronic properties of the Ir modified Si(1 1 1) surface have been investigated with the help of angle resolved photoemission spectroscopy and density functional theory. The surface consists of Ir-ring clusters that form a root 7 x root 7 -R19.1 degrees reconstruction. A comparison between the measured and calculated band structure of the system reveals that the dispersions of the projected bulk states and the states originating from '1x1' domains are heavily modified due to Umklapp scattering from the surface Brillouin zone. Density of states calculations show that Ir-ring clusters contribute to the states in the vicinity of the Fermi level.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000338830300019 Publication Date 2014-06-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited (up) 4 Open Access
Notes ; This work was partially supported by the National Science Foundation (DMR-1306101), North Dakota EPSCoR office (NSF grant #EPS-814442), the University of North Dakota and the Swiss National Science Foundation. Computer resources used in this work partially provided by Computational Research Center (HPC-Linux cluster) at UND and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ; Approved Most recent IF: 2.649; 2014 IF: 2.346
Call Number UA @ lucian @ c:irua:118636 Serial 114
Permanent link to this record
 

 
Author Borza, S.; Peeters, F.M.; Vasilopoulos, P.; Papp, G.
Title Electric-field manipulation of spin states in confined non-magnetic/magnetic heterostructures Type A1 Journal article
Year 2007 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 19 Issue 17 Pages 176221,1-10
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000246556400033 Publication Date 2007-04-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited (up) 4 Open Access
Notes Approved Most recent IF: 2.649; 2007 IF: 1.886
Call Number UA @ lucian @ c:irua:64758 Serial 885
Permanent link to this record
 

 
Author Chen, Y.; Hong-Yu, W.; Peeters, F.M.; Shanenko, A.A.
Title Quantum-size effects and thermal response of anti-Kramer-Pesch vortex core Type A1 Journal article
Year 2015 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 27 Issue 27 Pages 125701
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Since the 1960's it has been well known that the basic superconductive quantities can exhibit oscillations as functions of the thickness (diameter) in superconducting nanofilms (nanowires) due to the size quantization of the electronic spectrum. However, very little is known about the effects of quantum confinement on the microscopic properties of vortices. Based on a numerical solution to the Bogoliubov-de Gennes equations, we study the quantum-size oscillations of the vortex core resulting from the sequential interchange of the Kramer-Pesch and anti-Kramer-Pesch regimes with changing nanocylinder radius. The physics behind the anti-Kramer-Pesch anomaly is displayed by utilizing a semi-analytical Anderson approximate solution. We also demonstrate that the anti-Kramer-Pesch vortex core is robust against thermal smearing and results in a distinctive two-maxima structure in the local density of states, which can be used to identify the existence of the anti-Kramer-Pesch vortex.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000351294700018 Publication Date 2015-03-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited (up) 4 Open Access
Notes ; This work was supported by the National Natural Science Foundation of China under Grant No. NSFC-11304134, the Flemish Science Foundation (FWO-Vl), and the Methusalem program. AAS acknowledges the support of the Brazilian agencies CNPq (grants 307552/2012-8 and 141911/2012-3) and FACEPE (APQ-0589-1.05/08). WHY acknowledges the support of Scientific Research Fund of Zhejiang Provincial Education Department (Y201120994). ; Approved Most recent IF: 2.649; 2015 IF: 2.346
Call Number c:irua:125460 Serial 2787
Permanent link to this record
 

 
Author Mukhopadhyay, S.; Peeters, F.M.
Title The pinning effect in a parabolic quantum dot Type A1 Journal article
Year 2002 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 14 Issue 34 Pages 8005-8010
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using improved Wigner-Brillouin perturbation theory we study resonant electron-phonon interaction in a semiconductor quantum dot. We predict pinning of the excited energy levels to the ground state level plus one optical phonon as a function of the strength of the confinement potential. This effect should be observable through optical spectroscopic measurements.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000178051800022 Publication Date 2002-09-17
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 (up) 4 Open Access
Notes Approved Most recent IF: 2.649; 2002 IF: 1.775
Call Number UA @ lucian @ c:irua:102824 Serial 3591
Permanent link to this record
 

 
Author Jakovljevic, D.Z.; Grujic, M.M.; Tadic, M.Z.; Peeters, F.M.
Title Helical edge states in silicene and germanene nanorings in perpendicular magnetic field Type A1 Journal article
Year 2018 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 30 Issue 3 Pages 035301
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract <script type='text/javascript'>document.write(unpmarked('Due to nonzero intrinsic spin-orbit interaction in buckled honeycomb crystal structures, silicene and germanene exhibit interesting topological properties, and are therefore candidates for the realization of the quantum spin Hall effect. We employ the Kane-Mele model to investigate the electron states in hexagonal silicene and germanene nanorings having either zigzag or armchair edges in the presence of a perpendicular magnetic field. We present results for the energy spectra as function of magnetic field, the electron density of the spin-up and spin-down states in the ring plane, and the calculation of the probability current density. The quantum spin Hall phase is found at the edges between the nontrivial topological phase in silicene and germanene and vacuum. We demonstrate that the helical edge states in zigzag silicene and germanene nanorings can be qualitatively well understood by means of classical magnetic moments. However, this is not the case for comparable-sized armchair nanorings, where the eigenfunctions spread throughout the ring. Finally, we note that the energy spectra of silicene and germanene nanorings are similar and that the differences between the two are mainly related to the difference in magnitude of the spin-orbit coupling.'));
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000418354400001 Publication Date 2017-11-30
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 (up) 4 Open Access
Notes ; This work was supported by Erasmus+ and the Serbian Ministry of Education, Science and Technological Development (Project No. III45003). ; Approved Most recent IF: 2.649
Call Number UA @ lucian @ c:irua:148426UA @ admin @ c:irua:148426 Serial 4878
Permanent link to this record
 

 
Author Cole, B.E.; Batty, W.; Singleton, J.; Chamberlain, J.M.; Li, L.; van Bockstal, L.; Imanaka, Y.; Shimamoto, Y.; Miura, N.; Peeters, F.M.; Henini, M.; Cheng, T.
Title Collective cyclotron modes in high mobility two-dimensional hole systems in GaAs-(Ga,Al)As heterojunctions: 2: experiments at magnetic fields of up to forty Tesla Type A1 Journal article
Year 1997 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 9 Issue Pages 4887-4896
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos A1997XE20300012 Publication Date 0000-00-00
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 (up) 5 Open Access
Notes Approved Most recent IF: 2.649; 1997 IF: 1.479
Call Number UA @ lucian @ c:irua:19292 Serial 385
Permanent link to this record
 

 
Author Nowak, M.P.; Szafran, B.; Peeters, F.M.
Title Manipulation of two-electron states by the electric field in stacked self-assembled dots Type A1 Journal article
Year 2008 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 20 Issue 39 Pages 395225,1-395225,14
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A pair of electrons in vertically stacked self-assembled quantum dots is studied and the singlettriplet energy splitting is calculated in an external electric field using the configuration-interaction method. We show that for double quantum dots the dependence of the singlet energy levels on the electric field involves multiple avoided crossings of three energy levels. The exchange interaction, i.e., the energy difference of the lowest triplet and lowest singlet states, can be tuned by an electric field in a wide range of several tens of meV. For electric fields exceeding a threshold value the exchange interaction becomes a linear function of the field when the two electrons in the singlet state start to occupy the same dot. We also consider non-symmetric confinement, non-perfectly aligned dots, in horizontal as well as vertical field orientation. In a stack of three vertically coupled dots the depth of the confinement in the central dot can be used to enhance the exchange interaction. For a deeper central dot the dependence of the exchange interaction on the electric field is anomalousit initially decreases when the field is applied in both directions parallel and antiparallel to the axis of the stack. Such a behavior is never observed for a pair of quantum dots.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000259034200032 Publication Date 2008-09-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited (up) 5 Open Access
Notes Approved Most recent IF: 2.649; 2008 IF: 1.900
Call Number UA @ lucian @ c:irua:76592 Serial 1940
Permanent link to this record
 

 
Author Hao, Y.L.; Djotyan, A.P.; Avetisyan, A.A.; Peeters, F.M.
Title D- shallow donor near a semiconductor-metal and a semiconductor-dielectric interface Type A1 Journal article
Year 2011 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 23 Issue 11 Pages 115303,1-115313,9
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The ground state energy and the extent of the wavefunction of a negatively charged donor (D − ) located near a semiconductormetal or a semiconductordielectric interface are obtained. We apply the effective mass approximation and use a variational two-electron wavefunction that takes into account the influence of all image charges that arise due to the presence of the interface, as well as the correlation between the two electrons bound to the donor. For a semiconductormetal interface, the D − binding energy is enhanced for donor positions d > 1.5aB (aB is the effective Bohr radius) due to the additional attraction of the electrons with their images. When the donor approaches the interface (i.e. d < 1.5aB) the D − binding energy drops and eventually it becomes unbound. For a semiconductordielectric (or a semiconductorvacuum) interface the D − binding energy is reduced for any donor position as compared to the bulk case and the system becomes rapidly unbound when the donor approaches the interface.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000287969200013 Publication Date 2011-03-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited (up) 5 Open Access
Notes ; This work was supported by the Belgian Science Policy (IAP) and the Brazilian Science Foundation CNPq. One of us (AAA) was supported by a fellowship from the Belgian Federal Science Policy Office (IAP). ; Approved Most recent IF: 2.649; 2011 IF: 2.546
Call Number UA @ lucian @ c:irua:88828 Serial 3528
Permanent link to this record
 

 
Author de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P.
Title Origin of the apparent delocalization of the conduction band in a high-mobility amorphous semiconductor Type A1 Journal article
Year 2017 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 29 Issue 25 Pages 255702
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper, we show that the apparent delocalization of the conduction band reported from first-principles simulations for the high-mobility amorphous oxide semiconductor InGaZnO4 (a-IGZO) is an artifact induced by the periodic conditions imposed to the model. Given a sufficiently large unit-cell dimension (over 40 angstrom), the conduction band becomes localized. Such a model size is up to four times the size of commonly used models for the study of a-IGZO. This finding challenges the analyses done so far on the nature of the defects and on the interpretation of numerous electrical measurements. In particular, we re-interpret the meaning of the computed effective mass reported so far in literature. Our finding also applies to materials such as SiZnSnO, ZnSnO, InZnSnO, In2O3 or InAlZnO4 whose models have been reported to display a fully delocalized conduction band in the amorphous phase.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000402434900002 Publication Date 2017-02-15
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 (up) 5 Open Access Not_Open_Access
Notes Approved Most recent IF: 2.649
Call Number UA @ lucian @ c:irua:144183 Serial 4676
Permanent link to this record