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dc.contributor.authorÇelik, Veysel
dc.contributor.authorMete, Ersen
dc.date.accessioned2019-08-02T12:36:36Z
dc.date.available2019-08-02T12:36:36Z
dc.date.issued2012en_US
dc.identifier.issn1098-0121
dc.identifier.urihttps://doi.org/10.1103/PhysRevB.86.205112
dc.identifier.urihttps://hdl.handle.net/20.500.12462/5755
dc.descriptionMete, Ersen (Balikesir Author)en_US
dc.description.abstractThe electronic properties and atomic structures of W, N, S, W/N, and W/S dopings of anatase TiO2 have been systematically investigated using the density functional theory. The exchange and correlation effects have been treated with the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional. Mixing traditional semilocal and nonlocal screened Hartree-Fock exchange energies, the HSE method corrects the band gap and also improves the description of anion/cation-derived gap states. Enhanced charge-carrier dynamics, observed for W/N codoped titania, can partly be explained by mutually passivating modifications of N 2p and W 5d states on its electronic structure. Following this trend, we have found an apparent band gap narrowing of 1.03 eV for W/S codoping. This is due to the large dispersion of S 3p states at the valance band top extending its edge to higher energies and Ti-S-W hybridization appearing at the bottom of the conduction band. W/S-TiO2 might show a strong visible-light response comparable to W/N codoped anatase catalysts.en_US
dc.language.isoengen_US
dc.publisherAmer Physical Socen_US
dc.relation.isversionof10.1103/PhysRevB.86.205112en_US
dc.rightsinfo:eu-repo/semantics/embargoedAccessen_US
dc.subjectVısıble-Light Photocatalysısen_US
dc.subjectAugmented-Wave Methoden_US
dc.subjectTitanium-Dioxideen_US
dc.subject1st-Principles Calculationsen_US
dc.subjectMethylene-Blueen_US
dc.subjectEfficienten_US
dc.subjectAbsorptionen_US
dc.subjectTungstenen_US
dc.subjectDynamicsen_US
dc.subjectLevelen_US
dc.titleRange-separated hybrid exchange-correlation functional analyses of anatase TiO2 doped with W, N, S, W/N, or W/Sen_US
dc.typearticleen_US
dc.relation.journalPhysical Review Ben_US
dc.contributor.departmentFen Edebiyat Fakültesien_US
dc.contributor.authorID0000-0002-0916-5616en_US
dc.identifier.volume86en_US
dc.identifier.issue20en_US
dc.relation.tubitakinfo:eu-repo/grantAgreement/TUBITAK/110T394en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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