Electronic structures and optical spectra of thin anatase TiO2 nanowires through hybrid density functional and quasiparticle calculations

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dc.citation.epage205127-7en_US
dc.citation.issueNumber20en_US
dc.citation.spage205127-1en_US
dc.citation.volumeNumber89en_US
dc.contributor.authorÜnal, H.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorEllialtıoğlu, Ş.en_US
dc.contributor.authorMete, E.en_US
dc.date.accessioned2016-02-08T10:53:46Z
dc.date.available2016-02-08T10:53:46Z
dc.date.issued2014en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractThe electronic properties of quasi-one-dimensional anatase TiO2 nanostructures, in the form of thin nanowires having (101) and (001) facets, have been systematically investigated using the standard, hybrid density functional and quasiparticle calculations. Their visible photoabsorption characteristics have also been studied at these levels of theories. The thin stoichiometric nanowire models are predicted to have larger band gaps relative to their bulk values. The band-gap-related features appear to be better described with the screened Coulomb hybrid density functional method compared to the standard exchange-correlation schemes. Depending on the self-consistency in the perturbative GW methods, even larger energy corrections have been obtained for the band gaps of both (101) and (001) titanium dioxide nanowires. © 2014 American Physical Society.en_US
dc.identifier.doi10.1103/PhysRevB.89.205127en_US
dc.identifier.eissn2469-9969
dc.identifier.issn2469-9950
dc.identifier.urihttp://hdl.handle.net/11693/26013
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.89.205127en_US
dc.source.titlePhysical Review Ben_US
dc.subject71.15.Mben_US
dc.subject73.21.Hben_US
dc.subject78.67.Uhen_US
dc.subject61.46.Kmen_US
dc.titleElectronic structures and optical spectra of thin anatase TiO2 nanowires through hybrid density functional and quasiparticle calculationsen_US
dc.typeArticleen_US

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