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Author Aierken, Y.; Leenaerts, O.; Peeters, F.M. pdf  url
doi  openurl
  Title A first-principles study of stable few-layer penta-silicene Type A1 Journal article
  Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 18 Issue 18 Pages (up) 18486-18492  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000379486200077 Publication Date 2016-06-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 42 Open Access  
  Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; Approved Most recent IF: 4.123  
  Call Number UA @ lucian @ c:irua:134942 Serial 4132  
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Author Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Ghergherehchi, M.; Sarsari, I.A.; Ziabari, A.A. url  doi
openurl 
  Title Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure : a first-principles study Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 34 Pages (up) 18752-18759  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this work, motivated by the fabrication of an AlSb monolayer, we have focused on the electronic, mechanical and optical properties of AlSb and InSb monolayers with double-layer honeycomb structures, employing the density functional theory approach. The phonon band structure and cohesive energy confirm the stability of the XSb (X = Al and In) monolayers. The mechanical properties reveal that the XSb monolayers have a brittle nature. Using the GGA + SOC (HSE + SOC) functionals, the bandgap of the AlSb monolayer is predicted to be direct, while InSb has a metallic character using both functionals. We find that XSb (X = Al, In) two-dimensional bodies can absorb ultraviolet light. The present findings suggest several applications of AlSb and InSb monolayers in novel optical and electronic usages.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000686236800001 Publication Date 2021-08-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:181712 Serial 7005  
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Author Sivek, J.; Leenaerts, O.; Partoens, B.; Peeters, F.M. doi  openurl
  Title First-principles investigation of bilayer fluorographene Type A1 Journal article
  Year 2012 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 116 Issue 36 Pages (up) 19240-19245  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Ab initio calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the Gamma-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 N m(-1).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000308631300022 Publication Date 2012-08-21  
  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 39 Open Access  
  Notes ; This work is supported by the ESF-Eurocores program EuroGRAPHENE (project CONERAN) and the Flemish Science Foundation (FWO-V1). ; Approved Most recent IF: 4.536; 2012 IF: 4.814  
  Call Number UA @ lucian @ c:irua:101842 Serial 1211  
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Author Ao, Z.; Jiang, Q.; Li, S.; Liu, H.; Peeters, F.M.; Li, S.; Wang, G. url  doi
openurl 
  Title Enhancement of the stability of fluorine atoms on defective graphene and at graphene/fluorographene interface Type A1 Journal article
  Year 2015 Publication ACS applied materials and interfaces Abbreviated Journal Acs Appl Mater Inter  
  Volume 7 Issue 7 Pages (up) 19659-19665  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Fluorinated graphene is one of the most important derivatives of graphene and has been found to have great potential in optoelectronic and photonic nanodevices. However, the stability of F atoms on fluorinated graphene under different conditions, which is essential to maintain the desired properties of fluorinated graphene, is still unclear. In this work, we investigate the diffusion of F atoms on pristine graphene, graphene with defects, and at graphene/fluorographene interfaces by using density functional theory calculations. We find that an isolated F atom diffuses easily on graphene, but those F atoms can be localized by inducing vacancies or absorbates in graphene and by creating graphene/fluorographene interfaces, which would strengthen the binding energy of F atoms on graphene and increase the diffusion energy barrier of F atoms remarkably.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000361252400018 Publication Date 2015-08-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1944-8244 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.504 Times cited 35 Open Access  
  Notes ; We acknowledge the financial supports from the Chancellor's Research Fellowship Program of the University of Technology Sydney, the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish Government. This research was also supported by the National Computational Infrastructure (NCI) through the merit allocation scheme and used the NCI resources and facilities in Canberra, Australia. ; Approved Most recent IF: 7.504; 2015 IF: 6.723  
  Call Number UA @ lucian @ c:irua:128703 Serial 4177  
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Author Sarikurt, S.; Kocabas, T.; Sevik, C. doi  openurl
  Title High-throughput computational screening of 2D materials for thermoelectrics Type A1 Journal article
  Year 2020 Publication Journal Of Materials Chemistry A Abbreviated Journal J Mater Chem A  
  Volume 8 Issue 37 Pages (up) 19674-19683  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract High-performance thermoelectric materials are critical in recuperating the thermal losses in various machinery and promising in renewable energy applications. In this respect, the search for novel thermoelectric materials has attracted considerable attention. In particular, low dimensional materials have been proposed as potential candidates due to their unique and controllable thermal and electronic transport properties. The considerable potential of several two-dimensional materials as thermoelectric devices has already been uncovered and many new candidates that merit further research have been suggested. In this regard, we comprehensively investigate the thermoelectric coefficients and electronic fitness function (EFF) of a large family of structurally isotropic and anisotropic two-dimensional layered materials using density functional theory combined with semi-classical Boltzmann transport theory. With this high-throughput screening, we bring to light additional 2D crystals that haven't been previously classified as favorable TE materials. We predict that Pb2Se2, GeS2, As-2, NiS2, Hf2O6, Zr2O6, AsBrS, ISbTe, ISbSe, AsISe, and AsITe are promising isotropic thermoelectric materials due to their considerably high EFF values. In addition to these materials, Hf2Br4, Zr2Br4, Hf2Cl4, Zr2Cl4, Hf2O6, Zr(2)O(6)and Os(2)O(4)exhibit strong anisotropy and possess prominently high EFF values.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000573889000046 Publication Date 2020-08-31  
  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 11.9 Times cited Open Access  
  Notes Approved Most recent IF: 11.9; 2020 IF: 8.867  
  Call Number UA @ admin @ c:irua:193778 Serial 8039  
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Author Rzeszotarski, B.; Mrenca-Kolasinska, A.; Peeters, F.M.; Szafran, B. url  doi
openurl 
  Title Effective Landé factors for an electrostatically defined quantum point contact in silicene Type A1 Journal article
  Year 2021 Publication Scientific Reports Abbreviated Journal Sci Rep-Uk  
  Volume 11 Issue 1 Pages (up) 19892  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The transconductance and effective Lande g* factors for a quantum point contact defined in silicene by the electric field of a split gate is investigated. The strong spin-orbit coupling in buckled silicene reduces the g* factor for in-plane magnetic field from the nominal value 2 to around 1.2 for the first-to 0.45 for the third conduction subband. However, for perpendicular magnetic field we observe an enhancement of g* factors for the first subband to 5.8 in nanoribbon with zigzag and to 2.5 with armchair edge. The main contribution to the Zeeman splitting comes from the intrinsic spin-orbit coupling defined by the Kane-Mele form of interaction.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000706380800089 Publication Date 2021-10-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 4.259 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.259  
  Call Number UA @ admin @ c:irua:182502 Serial 6983  
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Author Schouteden, K.; Li, Z.; Chen, T.; Song, F.; Partoens, B.; Van Haesendonck, C.; Park, K. url  doi
openurl 
  Title Moire superlattices at the topological insulator Bi2Te3 Type A1 Journal article
  Year 2016 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 6 Issue 6 Pages (up) 20278  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract We report on the observation of complex superlattices at the surface of the topological insulator Bi2Te3. Scanning tunneling microscopy reveals the existence of two different periodic structures in addition to the Bi2Te3 atomic lattice, which is found to strongly affect the local electronic structure. These three different periodicities are interpreted to result from a single small in-plane rotation of the topmost quintuple layer only. Density functional theory calculations support the observed increase in the DOS near the Fermi level, and exclude the possibility that strain is at the origin of the observed Moire pattern. Exploration of Moire superlattices formed by the quintuple layers of topological insulators holds great potential for further tuning of the properties of topological insulators.  
  Address  
  Corporate Author Thesis  
  Publisher Nature Publishing Group Place of Publication London Editor  
  Language Wos 000369543200001 Publication Date 2016-02-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.259 Times cited 14 Open Access  
  Notes ; The research in Leuven and Antwerp has been supported by the Research Foundation – Flanders (FWO, Belgium). The research in Leuven received additional support from the Flemish Concerted Research Action program (BOF KU Leuven, Project No. GOA/14/007). Z.L. thanks the China Scholarship Council for financial support (No. 2011624021). K.S. acknowledges support from the FWO. K.P. was supported by U.S. National Science Foundation DMR-1206354 and San Diego Supercomputer Center (SDSC) Trestles under DMR060009N. T.C. and F.S. acknowledge the financial support of the National Key Projects for Basic Research of China (Grant Nos: 2013CB922103), the National Natural Science Foundation of China (Grant Nos: 91421109, 11522432), the PAPD project, and the Natural Science Foundation of Jiangsu Province (Grant BK20130054). ; Approved Most recent IF: 4.259  
  Call Number UA @ lucian @ c:irua:131612 Serial 4208  
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Author Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. url  doi
openurl 
  Title Easily doped p-type, low hole effective mass, transparent oxides Type A1 Journal article
  Year 2016 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 6 Issue 6 Pages (up) 20446  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract Fulfillment of the promise of transparent electronics has been hindered until now largely by the lack of semiconductors that can be doped p-type in a stable way, and that at the same time present high hole mobility and are highly transparent in the visible spectrum. Here, a high-throughput study based on first-principles methods reveals four oxides, namely X2SeO2, with X = La, Pr, Nd, and Gd, which are unique in that they exhibit excellent characteristics for transparent electronic device applications – i.e., a direct band gap larger than 3.1 eV, an average hole effective mass below the electron rest mass, and good p-type dopability. Furthermore, for La2SeO2 it is explicitly shown that Na impurities substituting La are shallow acceptors in moderate to strong anion-rich growth conditions, with low formation energy, and that they will not be compensated by anion vacancies VO or VSe.  
  Address EMAT, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language English Wos 000369568900001 Publication Date 2016-02-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.259 Times cited 55 Open Access  
  Notes We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13 and of a GOA fund from the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government–department EWI. Approved Most recent IF: 4.259  
  Call Number c:irua:131611 Serial 4036  
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Author Romaguera, A.R. de C.; Doria, M.M.; Peeters, F.M. url  doi
openurl 
  Title Transverse magnetization and torque in asymmetrical mesoscopic superconductors Type A1 Journal article
  Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 76 Issue Pages (up) 020505,1-4  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000248496200013 Publication Date 2007-07-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 10 Open Access  
  Notes Approved Most recent IF: 3.836; 2007 IF: 3.172  
  Call Number UA @ lucian @ c:irua:69654 Serial 3730  
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Author Suslu, A.; Wu, K.; Sahin, H.; Chen, B.; Yang, S.; Cai, H.; Aoki, T.; Horzum, S.; Kang, J.; Peeters, F.M.; Tongay, S.; url  doi
openurl 
  Title Unusual dimensionality effects and surface charge density in 2D Mg(OH)2 Type A1 Journal article
  Year 2016 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 6 Issue 6 Pages (up) 20525  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract We present two-dimensional Mg(OH)(2) sheets and their vertical heterojunctions with CVD-MoS2 for the first time as flexible 2D insulators with anomalous lattice vibration and chemical and physical properties. New hydrothermal crystal growth technique enabled isolation of environmentally stable monolayer Mg(OH)(2) sheets. Raman spectroscopy and vibrational calculations reveal that the lattice vibrations of Mg(OH)(2) have fundamentally different signature peaks and dimensionality effects compared to other 2D material systems known to date. Sub-wavelength electron energy-loss spectroscopy measurements and theoretical calculations show that Mg(OH)(2) is a 6 eV direct-gap insulator in 2D, and its optical band gap displays strong band renormalization effects from monolayer to bulk, marking the first experimental confirmation of confinement effects in 2D insulators. Interestingly, 2D-Mg(OH)(2) sheets possess rather strong surface polarization (charge) effects which is in contrast to electrically neutral h-BN materials. Using 2D-Mg(OH)(2) sheets together with CVD-MoS2 in the vertical stacking shows that a strong change transfer occurs from n-doped CVD-MoS2 sheets to Mg(OH)(2), naturally depleting the semiconductor, pushing towards intrinsic doping limit and enhancing overall optical performance of 2D semiconductors. Results not only establish unusual confinement effects in 2D-Mg(OH)(2), but also offer novel 2D-insulating material with unique physical, vibrational, and chemical properties for potential applications in flexible optoelectronics.  
  Address  
  Corporate Author Thesis  
  Publisher Nature Publishing Group Place of Publication London Editor  
  Language Wos 000369510300001 Publication Date 2016-02-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.259 Times cited 39 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). HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus-short Marie Curie Fellowship. We acknowledge the use of John M. Cowley Center for High Resolution Electron Microscopy at Arizona State University. ; Approved Most recent IF: 4.259  
  Call Number UA @ lucian @ c:irua:131615 Serial 4272  
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Author Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. pdf  url
doi  openurl
  Title First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon Type A1 Journal article
  Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 18 Issue 18 Pages (up) 20542-20549  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency.  
  Address EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language English Wos 000381428600058 Publication Date 2016-07-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 34 Open Access  
  Notes We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO FWOVlaanderen. Approved Most recent IF: 4.123  
  Call Number c:irua:135091 Serial 4112  
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Author Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. url  doi
openurl 
  Title Introducing novel electronic and magnetic properties in C3N nanosheets by defect engineering and atom substitution Type A1 Journal article
  Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 21 Issue 37 Pages (up) 21070-21083  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using first-principles calculations the effect of topological defects, vacancies, Stone-Wales and anti-site and substitution of atoms, on the structure and electronic properties of monolayer C3N are investigated. Vacancy defects introduce localized states near the Fermi level and a local magnetic moment. While pristine C3N is an indirect semiconductor with a 0.4 eV band gap, with substitution of O, S and Si atoms for C, it remains a semiconductor with a band gap in the range 0.25-0.75 eV, while it turns into a metal with H, Cl, B, P, Li, Na, K, Be and Mg substitution. With F substitution, it becomes a dilute-magnetic semiconductor, while with Ca substitution it is a ferromagnetic-metal. When replacing the N host atom, C3N turns into: a metal (H, O, S, C, Si, P, Li and Be), ferromagnetic-metal (Mg), half-metal (Ca) and spin-glass semiconductor (Na and K). Moreover, the effects of charging and strain on the electronic properties of Na atom substitution in C3N are investigated. We found that the magnetic moment decreases or increases depending on the type and size of strain (tensile or compression). Our study shows how the band gap and magnetism in monolayer C3N can be tuned by introducing defects and atom substitution. The so engineered C3N can be a good candidate for future low dimensional devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000489984200050 Publication Date 2019-09-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 52 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:163732 Serial 5418  
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Author Carvalho, J.C.N.; Nelissen, K.; Ferreira, W.P.; Farias, G.A.; Peeters, F.M. url  doi
openurl 
  Title Diffusion in a quasi-one-dimensional system on a periodic substrate Type A1 Journal article
  Year 2012 Publication Physical review : E : statistical, nonlinear, and soft matter physics Abbreviated Journal Phys Rev E  
  Volume 85 Issue 2:1 Pages (up) 021136-021136,8  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The diffusion of charged particles interacting through a repulsive Yukawa potential, exp(-r/lambda)/r, confined by a parabolic potential in the y direction and subjected to a periodic substrate potential in the x direction is investigated. Langevin dynamic simulations are used to investigate the effect of the particle density, the amplitude of the periodic substrate, and the range of the interparticle interaction potential on the diffusive behavior of the particles. We found that in general the diffusion is suppressed with increasing the amplitude of the periodic potential, but for specific values of the strength of the substrate potential a remarkable increase of the diffusion is found with increasing the periodic potential amplitude. In addition, we found a strong dependence of the diffusion on the specific arrangement of the particles, e. g., single-chain versus multichain configuration. For certain particle configurations, a reentrant behavior of the diffusion is found as a function of the substrate strength due to structural transitions in the ordering of the particles.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication Woodbury (NY) Editor  
  Language Wos 000300671500007 Publication Date 2012-02-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.366 Times cited 9 Open Access  
  Notes ; This work was supported by the Brazilian agencies CNPq and FUNCAP (PRONEX-Grant), the Flemish Science Foundation (FWO-Vl), and the bilateral projects between Flanders and Brazil and the Flemish Science Foundation (FWO-VI) and CNPq. ; Approved Most recent IF: 2.366; 2012 IF: 2.313  
  Call Number UA @ lucian @ c:irua:97203 Serial 698  
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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 Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 124 Issue 39 Pages (up) 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 Sozen, Y.; Yagmurcukardes, M.; Sahin, H. doi  openurl
  Title Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 37 Pages (up) 21307-21315  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000697364300001 Publication Date 2021-09-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:181571 Serial 7044  
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Author Ferreira, W.P.; Munarin, F.F.; Nelissen, K.; Costa, R.N.; Peeters, F.M.; Farias, G.A. url  doi
openurl 
  Title Structure, normal mode spectra, and mixing of a binary system of charged particles confined in a parabolic trap Type A1 Journal article
  Year 2005 Publication Physical review : E : statistical, nonlinear, and soft matter physics Abbreviated Journal Phys Rev E  
  Volume 72 Issue 2 Part 1 Pages (up) 021406-21413  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We study the mixing of two different kinds of particles, having different charge and/or mass, interacting through a pure Coulomb potential, and confined in a parabolic trap. The structure of the cluster and its normal mode spectrum are analyzed as a function of the ratio of the charges (mass ratio) of the two types of particles. We show that particles are not always arranged in a shell structure. Mixing of the particles goes hand in hand with a large number of metastable states. The normal modes of the system are obtained, and we find that some of the special modes can be tuned by varying the ratio between the charges (masses) of the two species. The degree of mixing of the two type of particles is summarized in a phase diagram, and an order parameter that describes quantitatively the mixing between particles is defined.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication Woodbury (NY) Editor  
  Language Wos 000231564000031 Publication Date 2005-08-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.366 Times cited 25 Open Access  
  Notes Approved Most recent IF: 2.366; 2005 IF: 2.418  
  Call Number UA @ lucian @ c:irua:103149 Serial 3306  
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Author Ferreira, W.P.; Partoens, B.; Peeters, F.M.; Farias, G.A. url  doi
openurl 
  Title Structural phase transitions and unusual melting behavior in a classical two-dimensional Coulomb bound cluster Type A1 Journal article
  Year 2005 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E  
  Volume 71 Issue Pages (up) 021501,1-4  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000228245700023 Publication Date 2005-02-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.366 Times cited 8 Open Access  
  Notes Approved Most recent IF: 2.366; 2005 IF: 2.418  
  Call Number UA @ lucian @ c:irua:62445 Serial 3251  
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Author Kong, M.; Partoens, B.; Peeters, F.M. url  doi
openurl 
  Title Topological defects and nonhomogeneous melting of large two-dimensional Coulomb clusters Type A1 Journal article
  Year 2003 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E  
  Volume 67 Issue 2 Pages (up) 021608,1-8  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000181520200051 Publication Date 2003-02-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1063-651X;1095-3787; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.366 Times cited 45 Open Access  
  Notes Approved Most recent IF: 2.366; 2003 IF: 2.202  
  Call Number UA @ lucian @ c:irua:62441 Serial 3677  
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Author Mlinar, V.; Peeters, F.M. url  doi
openurl 
  Title Optical properties of (In,Ga)As capped InAs quantum dots grown on [11k] substrates Type A1 Journal article
  Year 2007 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 91 Issue Pages (up) 021910,1-3  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000248017300025 Publication Date 2007-07-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited 9 Open Access  
  Notes Approved Most recent IF: 3.411; 2007 IF: 3.596  
  Call Number UA @ lucian @ c:irua:69643 Serial 2476  
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Author Matulis, A.; Masir, M.R.; Peeters, F.M. url  doi
openurl 
  Title Scattering of a Dirac electron on a mass barrier Type A1 Journal article
  Year 2012 Publication Physical review : A : atomic, molecular and optical physics Abbreviated Journal Phys Rev A  
  Volume 86 Issue 2 Pages (up) 022101  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The interaction of a wave packet (and in particular the wave front) with a mass barrier is investigated in one dimension. We discuss the main features of the wave packet that are inherent to two-dimensional wave packets, such as compression during reflection, penetration in the case when the energy is lower than the height of the barrier, waving tails, precursors, and the retardation of the reflected and penetrated wave packets. These features depend on the wave-packet envelope function which we demonstrate by considering the case of a rectangular wave packet with sharp front and trailing edges and a smooth Gaussian wave packet. The method of Fourier integral for obtaining the nonstationary solutions is used.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000306991200001 Publication Date 2012-08-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1050-2947;1094-1622; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.925 Times cited 9 Open Access  
  Notes ; This research was supported by the Flemish Science Foundation (FWO-Vl) and (in part) by the Lithuanian Science Council under Project No. MIP-79/2010. ; Approved Most recent IF: 2.925; 2012 IF: 3.042  
  Call Number UA @ lucian @ c:irua:100822 Serial 2948  
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Author Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. pdf  url
doi  openurl
  Title Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity Type A1 Journal article
  Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 16 Issue 40 Pages (up) 22299-22308  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000343072800042 Publication Date 2014-09-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 43 Open Access  
  Notes ; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; Approved Most recent IF: 4.123; 2014 IF: 4.493  
  Call Number UA @ lucian @ c:irua:120465 Serial 2284  
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Author Sobrino Fernandez, M.; Misko, V.R.; Peeters, F.M. url  doi
openurl 
  Title Self-assembly of Janus particles confined in a channel Type A1 Journal article
  Year 2014 Publication Physical review : E : statistical, nonlinear, and soft matter physics Abbreviated Journal Phys Rev E  
  Volume 89 Issue 2 Pages (up) 022306-6  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Janus particles present an important class of building blocks for directional assembly. These are compartmentalized colloids with two different hemispheres. Here, we consider a two-dimensional model of Janus disks consisting of a hydrophobic semicircle and an electro-negatively charged one. Placed in a solution, the hydrophobic sides will attract each other while the charged sides will give rise to a repulsive force. Using molecular dynamics simulations, we study the morphology of these particles when confined in a channel-like environment using a one dimensional harmonic confinement potential. The interest to this system is first of all due to the fact that it could serve as a simple model for membrane formation. Indeed, the recently synthesized new class of artificial amphiphiles, known as Janus dendrimers, were shown to self-assemble in bilayer structures mimicking biological membranes. In turn, Janus particles that combine the amphiphilicity and colloidal rigidity serve as a good model for Janus dendrimers. A variety of ordered membrane-like morphologies are found consisting of single and multiple chain configurations with different orientations of the particles with respect to each other that we summarize in a phase diagram.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication Woodbury (NY) Editor  
  Language Wos 000332179900009 Publication Date 2014-02-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.366 Times cited 11 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and by the “Odysseus” program of the Flemish government and FWO-Vl. ; Approved Most recent IF: 2.366; 2014 IF: 2.288  
  Call Number UA @ lucian @ c:irua:115858 Serial 2971  
Permanent link to this record
 

 
Author Jalali, H.; Ghorbanfekr, H.; Hamid, I.; Neek-Amal, M.; Rashidi, R.; Peeters, F.M. url  doi
openurl 
  Title Out-of-plane permittivity of confined water Type A1 Journal article
  Year 2020 Publication Physical Review E Abbreviated Journal Phys Rev E  
  Volume 102 Issue 2 Pages (up) 022803  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The dielectric properties of confined water is of fundamental interest and is still controversial. For water confined in channels with height smaller than h = 8 angstrom, we found a commensurability effect and an extraordinary decrease in the out-of-plane dielectric constant down to the limit of the dielectric constant of optical water. Spatial resolved polarization density data obtained from molecular dynamics simulations are found to be antisymmetric across the channel and are used as input in a mean-field model for the dielectric constant as a function of the height of the channel for h > 15 angstrom. Our results are in excellent agreement with a recent experiment [L. Fumagalli et al., Science 360, 1339 (2018)].  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000560660400004 Publication Date 2020-08-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1539-3755; 1550-2376 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.366 Times cited 25 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:171157 Serial 6574  
Permanent link to this record
 

 
Author Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. url  doi
openurl 
  Title A first principles study of p-type defects in LaCrO3 Type A1 Journal article
  Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 19 Issue 34 Pages (up) 22870-22876  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000408671600026 Publication Date 2017-08-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 16 Open Access OpenAccess  
  Notes ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; Approved Most recent IF: 4.123  
  Call Number UA @ lucian @ c:irua:145621 Serial 4735  
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Author Zhao, H.J.; Misko, V.R.; Peeters, F.M. url  doi
openurl 
  Title Dynamics of self-organized driven particles with competing range interaction Type A1 Journal article
  Year 2013 Publication Physical review : E : statistical, nonlinear, and soft matter physics Abbreviated Journal Phys Rev E  
  Volume 88 Issue 2 Pages (up) 022914-22917  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Nonequilibrium self-organized patterns formed by particles interacting through competing range interaction are driven over a substrate by an external force. We show that, with increasing driving force, the preexisted static patterns evolve into dynamic patterns either via disordered phase or depinned patterns or via the formation of nonequilibrium stripes. Strikingly, the stripes are formed either in the direction of the driving force or in the transverse direction, depending on the pinning strength. The revealed dynamical patterns are summarized in a dynamical phase diagram.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication Woodbury (NY) Editor  
  Language Wos 000323333000014 Publication Date 2013-08-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.366 Times cited 23 Open Access  
  Notes ; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 2.366; 2013 IF: 2.326  
  Call Number UA @ lucian @ c:irua:110743 Serial 783  
Permanent link to this record
 

 
Author Chen, X.; Li, L.; Peeters, F.M.; Sanyal, B. url  doi
openurl 
  Title Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones Type A1 Journal article
  Year 2021 Publication New Journal Of Physics Abbreviated Journal New J Phys  
  Volume 23 Issue 2 Pages (up) 023007  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Dumbbell-like structures are recently found to be energetically favored in group IV two-dimensional (2D) materials, exhibiting rich physics and many interesting properties. In this paper, using first-principles calculations, we have investigated the oxidized form of the hexagonal honeycomb (ODB-h) and zigzag dumbbell silicene (ODB-z). We confirm that both oxidization processes are energetically favorable, and their phonon spectra further demonstrate the dynamic stability. Contrary to the pristine dumbbell silicene structures (PDB-h and PDB-z silicene), these oxidized products ODB-h and ODB-z silicene are both semimetals with Dirac cones at the Fermi level. The Dirac cones of ODB-h and ODB-z silicene are at the K point and between Y and Gamma points respectively, possessing high Fermi velocities of 3.1 x 10(5) m s(-1) (ODB-h) and 2.9-3.4 x 10(5) m s(-1) (ODB-z). The origin of the Dirac cones is further explained by tight-binding models. The semimetallic properties of ODB-h and ODB-z are sensitive to compression due to the self-absorption effect, but quite robust against the tensile strain. These outstanding properties make oxidized dumbbell silicene a promising material for quantum computing and high-speed electronic devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000616114900001 Publication Date 2021-01-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1367-2630 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.786 Times cited 1 Open Access OpenAccess  
  Notes Approved Most recent IF: 3.786  
  Call Number UA @ admin @ c:irua:176575 Serial 6741  
Permanent link to this record
 

 
Author Villegas, C.E.P.; Tavares, M.R.S.; Hai, G.-Q.; Peeters, F.M. url  doi
openurl 
  Title Sorting the modes contributing to guidance in strain-induced graphene waveguides Type A1 Journal article
  Year 2013 Publication New journal of physics Abbreviated Journal New J Phys  
  Volume 15 Issue Pages (up) 023015-11  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We propose a simple way of probing the number of modes contributing to the channeling in graphene waveguides which are formed by a gauge potential produced by mechanical strain. The energy mode structure for both homogeneous and non-homogeneous strain regimes is carefully studied using the continuum description of the Dirac equation. We found that high strain values privilege negative (instead of positive) group velocities throughout the guidance, sorting the types of modes flowing through it. We also show how the effect of a substrate-induced gap competes against the strain.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Bristol Editor  
  Language Wos 000314868000002 Publication Date 2013-02-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.786 Times cited 7 Open Access  
  Notes ; This work was supported by FAPESP, CNPq and the Flemish Science Foundation (FWO-VI). ; Approved Most recent IF: 3.786; 2013 IF: 3.671  
  Call Number UA @ lucian @ c:irua:107667 Serial 3056  
Permanent link to this record
 

 
Author Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. pdf  doi
openurl 
  Title van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces Type A1 Journal article
  Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 18 Issue 18 Pages (up) 23139-23146  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000382109300040 Publication Date 2016-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 6 Open Access  
  Notes ; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; Approved Most recent IF: 4.123  
  Call Number UA @ lucian @ c:irua:135701 Serial 4311  
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Author Alyörük, M.M.; Aierken, Y.; Çakır, D.; Peeters, F.M.; Sevik, C. pdf  url
doi  openurl
  Title Promising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxides Type A1 Journal article
  Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 119 Issue 119 Pages (up) 23231-23237  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Piezoelectricity is a unique material property that allows one to convert mechanical energy into electrical one or vice versa. Transition metal dichalcogenides (TMDC) and transition metal dioxides (TMDO) are expected to have great potential for piezoelectric device applications due to their noncentrosymmetric and two-dimensional crystal structure. A detailed theoretical investigation of the piezoelectric stress (e 11 ) and piezoelectric strain (d 11 ) coefficients of single layer TMDCs and TMDOs with chemical formula MX 2 (where M= Cr, Mo, W, Ti, Zr, Hf, Sn and X = O, S, Se, Te) is presented by using first-principles calculations based on density func- tional theory. We predict that not only the Mo- and W-based members of this family but also the other materials with M= Cr, Ti, Zr and Sn exhibit highly promising piezoelectric properties. CrTe 2 has the largest e 11 and d 11 coefficients among the group VI elements (i.e., Cr, Mo, and W). In addition, the relaxed-ion e 11 and d 11 coefficients of SnS 2 are almost the same as those of CrTe 2 . Furthermore, TiO 2 and ZrO 2 pose comparable or even larger e 11 coefficients as compared to Mo- and W-based TMDCs and TMDOs. Our calculations reveal that TMDC and TMDO structures are strong candidates for future atomically thin piezoelectric applications such as transducers, sensors, and energy harvesting devices due to their piezoelectric coefficients that are comparable (even larger) to currently used bulk piezoelectric materials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000362702100054 Publication Date 2015-09-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 134 Open Access  
  Notes M.M.A and C.S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK- 113F333). C.S. acknowledges support from Anadolu University (BAP-1407F335, -1505F200), and Turkish Academy of Sciences (TUBA-GEBIP). 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. Approved Most recent IF: 4.536; 2015 IF: 4.772  
  Call Number c:irua:129418 Serial 4035  
Permanent link to this record
 

 
Author Agarwal, T.; Sorée, B.; Radu, I.; Raghavan, P.; Fiori, G.; Iannaccone, G.; Thean, A.; Heyns, M.; Dehaene, W. doi  openurl
  Title Comparison of short-channel effects in monolayer MoS2 based junctionless and inversion-mode field-effect transistors Type A1 Journal article
  Year 2016 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 108 Issue 108 Pages (up) 023506  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Conventional junctionless (JL) multi/gate (MuG) field-effect transistors (FETs) require extremely scaled channels to deliver high on-state current with low short-channel effect related leakage. In this letter, using ultra-thin 2D materials (e.g., monolayer MoS2), we present comparison of short-channel effects in JL, and inversion-mode (IM) FETs. We show that JL FETs exhibit better sub-threshold slope (S.S.) and drain-induced-barrier-lowering (DIBL) in comparison to IM FETs due to reduced peak electric field at the junctions. But, threshold voltage (VT) roll-off with channel length downscaling is found to be significantly higher in JL FETs than IM FETs, due to higher source/drain controlled charges (dE/dx) in the channel. Further, we show that although VT roll-off in JL FETs improves by increasing the gate control, i.e., by scaling the oxide, or channel thickness, the sensitivity of threshold voltage on structural parameters is found out to be high. (C) 2016 AIP Publishing LLC.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000370258400056 Publication Date 2016-01-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited 13 Open Access  
  Notes ; ; Approved Most recent IF: 3.411  
  Call Number UA @ lucian @ c:irua:132318 Serial 4152  
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