Band Structure and Optical Properties of Kesterite Type Compounds: First principle calculations

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buir.contributor.orcidÖzbay, Ekmel|0000-0003-2953-1828
dc.citation.issueNumber1en_US
dc.citation.volumeNumber175en_US
dc.contributor.authorPalaz S.en_US
dc.contributor.authorUnver H.en_US
dc.contributor.authorUgur G.en_US
dc.contributor.authorMamedov, Amirullahen_US
dc.contributor.authorÖzbay, Ekmelen_US
dc.date.accessioned2018-04-12T11:46:40Z
dc.date.available2018-04-12T11:46:40Z
dc.date.issued2017en_US
dc.departmentNanotechnology Research Center (NANOTAM)en_US
dc.description.abstractIn present work, our research is mainly focused on the electronic structures, optical and magnetic properties of Cu2FeSnZ4 (Z = S, Se) compounds by using ab initio calculations within the generalized gradient approximation (GGA). The calculations are performed by using the Vienna ab-initio simulation package (VASP) based on the density functional theory. The band structure of the Cu2FeSnZ4 ( Z = S, Se) compounds for majority spin (spin-up) and minority spin (spin-down) were calculated. It is seen that for these compounds, the majority spin states cross the Fermi level and thus have the metallic character, while the minority spin states open the band gaps around the Fermi level and thus have the narrow-band semiconducting nature. For better understanding of the electronic states, the total and partial density of states were calculated, too. The real and imaginary parts of dielectric functions and hence the optical functions such as energy-loss function, the effective number of valance electrons and the effective optical dielectric constant for Cu2FeSnZ4 (Z = S, Se) compounds were also calculated. © Published under licence by IOP Publishing Ltd.en_US
dc.description.provenanceMade available in DSpace on 2018-04-12T11:46:40Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 179475 bytes, checksum: ea0bedeb05ac9ccfb983c327e155f0c2 (MD5) Previous issue date: 2017en
dc.identifier.doi10.1088/1757-899X/175/1/012014en_US
dc.identifier.issn1757-8981
dc.identifier.urihttp://hdl.handle.net/11693/37646
dc.language.isoEnglishen_US
dc.publisherInstitute of Physics Publishingen_US
dc.relation.isversionofhttp://dx.doi.org/10.1088/1757-899X/175/1/012014en_US
dc.source.titleIOP Conference Series: Materials Science and Engineeringen_US
dc.subjectBand structureen_US
dc.subjectCalculationsen_US
dc.subjectElectronic structureen_US
dc.subjectEnergy dissipationen_US
dc.subjectEnergy gapen_US
dc.subjectFermi levelen_US
dc.subjectIntegrated circuitsen_US
dc.subjectOptical propertiesen_US
dc.subjectSemiconducting selenium compoundsen_US
dc.subjectSpin dynamicsen_US
dc.subjectAb initio calculationsen_US
dc.subjectDielectric functionsen_US
dc.subjectEnergy loss functionen_US
dc.subjectFirst principle calculationsen_US
dc.subjectGeneralized gradient approximationsen_US
dc.subjectOptical dielectric constanten_US
dc.subjectPartial density of stateen_US
dc.subjectVienna ab-initio simulation packagesen_US
dc.subjectDensity functional theoryen_US
dc.titleBand Structure and Optical Properties of Kesterite Type Compounds: First principle calculationsen_US
dc.typeConference Paperen_US

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