Investigation of new two-dimensional materials derived from stanene

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dc.citation.epage214en_US
dc.citation.spage208en_US
dc.citation.volumeNumber137en_US
dc.contributor.authorFadaie, M.en_US
dc.contributor.authorShahtahmassebi, N.en_US
dc.contributor.authorRoknabad, M. R.en_US
dc.contributor.authorGulseren, O.en_US
dc.date.accessioned2018-04-12T11:12:45Z
dc.date.available2018-04-12T11:12:45Z
dc.date.issued2017-09en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractIn this study, we have explored new structures which are derived from stanene. In these new proposed structures, half of the Sn atoms, every other Sn atom in two-dimensional (2D) buckled hexagonal stanene structure, are replaced with a group- IV atom, namely C, Si or Ge. So, we investigate the structural, electronic and optical properties of SnC, SnGe and SnSi by means of density functional theory based first-principles calculations. Based on our structure optimization calculations, we conclude that while SnC assumes almost flat structure, the other ones have buckled geometry like stanene. In terms of the cohesive energy, SnC is the most stable structure among them. The electronic properties of these structures strongly depend on the substituted atom. We found that SnC is a large indirect band gap semiconductor, but SnSi and SnGe are direct band gap ones. Optical properties are investigated for two different polarization of light. In all structures considered in this study, the optical properties are anisotropic with respect to the polarization of light. While optical properties exhibit features at low energies for parallel polarization, there is sort of broad band at higher energies after 5 eV for perpendicular polarization of the light. This anisotropy is due to the 2D nature of the structures. © 2017 Elsevier B.V.en_US
dc.identifier.doi10.1016/j.commatsci.2017.05.041en_US
dc.identifier.issn0927-0256
dc.identifier.urihttp://hdl.handle.net/11693/37414
dc.language.isoEnglishen_US
dc.publisherElsevieren_US
dc.relation.isversionofhttps://doi.org/10.1016/j.commatsci.2017.05.041en_US
dc.source.titleComputational Materials Scienceen_US
dc.subject2D materialsen_US
dc.subjectDFTen_US
dc.subjectOptical propertiesen_US
dc.subjectStaneneen_US
dc.subjectAnisotropyen_US
dc.subjectAtomsen_US
dc.subjectCalculationsen_US
dc.subjectCrystal atomic structureen_US
dc.subjectDensity functional theoryen_US
dc.subjectElectronic propertiesen_US
dc.subjectEnergy gapen_US
dc.subjectGermaniumen_US
dc.subjectOptical propertiesen_US
dc.subjectPolarizationen_US
dc.subjectStructural optimizationen_US
dc.subjectTinen_US
dc.subjectElectronic and optical propertiesen_US
dc.subjectFirst-principles calculationen_US
dc.subjectParallel polarizationen_US
dc.subjectPerpendicular polarizationen_US
dc.subjectStaneneen_US
dc.subjectStructure optimizationen_US
dc.subjectTwo Dimensional (2 D)en_US
dc.subjectTwo-dimensional materialsen_US
dc.subjectStructural propertiesen_US
dc.titleInvestigation of new two-dimensional materials derived from staneneen_US
dc.typeArticleen_US

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