Screened Coulomb hybrid density functional investigation of oxygen point defects on ZnO nanowires

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dc.authoridMete, Ersen/0000-0002-0916-5616
dc.authoridCELIK, VEYSEL/0000-0001-5020-8422
dc.contributor.authorCelik, Veysel
dc.contributor.authorMete, Ersen
dc.date.accessioned2024-12-24T19:26:59Z
dc.date.available2024-12-24T19:26:59Z
dc.date.issued2018
dc.departmentSiirt Üniversitesi
dc.description.abstractIn this study, oxygen vacancies and adatoms have been considered on the surface of both hexagonal anssd triangular ZnO nanowires. Their effect on the electronic structure and optical spectra of the nanowires have been investigated using the exact exchange hybrid density functional theory calculations. A surface oxygen vacancy gives rise to appearance of a band gap state at almost 0.7 eV above the valence band of the both types of the nanowires while an oxygen adatom show bulk-like electronic properties. A shape dependence is also indicated by the calculated physical quantities of oxygen related point defects on ZnO nanowires. (C) 2018 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.cocom.2018.e00307
dc.identifier.issn2352-2143
dc.identifier.scopus2-s2.0-85048383066
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.cocom.2018.e00307
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6437
dc.identifier.volume16
dc.identifier.wosWOS:000444502900019
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofComputational Condensed Matter
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241222
dc.titleScreened Coulomb hybrid density functional investigation of oxygen point defects on ZnO nanowires
dc.typeArticle

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