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dc.contributor.authorÜnal, H.en_US
dc.contributor.authorGunceler, D.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorEllialtioğlu, Ş.en_US
dc.contributor.authorMete, E.en_US
dc.date.accessioned2016-02-08T12:10:25Z
dc.date.available2016-02-08T12:10:25Z
dc.date.issued2015en_US
dc.identifier.issn0169-4332
dc.identifier.urihttp://hdl.handle.net/11693/28075
dc.description.abstractThe electronic and optical properties of thin anatase TiO2 (1 0 1) and (0 0 1) nanowires have been investigated using the screened Coulomb hybrid density functional calculations. For the bare nanowires with sub-nanometer diameters, the calculated band gaps are larger relative to the bulk values due to size effects. The role of organic light harvesting sensitizers on the absorption characteristics of the anatase nanowires has been examined using the hybrid density functional method incorporating partial exact exchange with range separation. For the lowest lying excitations, directional charge redistribution of tetrahydroquinoline (C2-1) dye shows a remarkably different profile in comparison to a simple molecule which is chosen as the coumarin skeleton. The binding modes and the adsorption energies of C2-1 dye and coumarin core on the anatase nanowires have been studied including non-linear solvation effetcs. The calculated optical and electronic properties of the nanowires with these two different types of sensitizers have been interpreted in terms of their electron-hole generation, charge carrier injection and recombination characteristics.en_US
dc.language.isoEnglishen_US
dc.source.titleApplied Surface Scienceen_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/j.apsusc.2015.04.086en_US
dc.subjectBinding energyen_US
dc.subjectDensity functional theoryen_US
dc.subjectElectronic propertiesen_US
dc.subjectElectronic structureen_US
dc.subjectEnergy gapen_US
dc.subjectOptical propertiesen_US
dc.subjectTitanium dioxideen_US
dc.subjectAbsorption characteristicsen_US
dc.subjectCharge carrier injectionen_US
dc.subjectCharge redistributionen_US
dc.subjectElectron-hole generationen_US
dc.subjectElectronic and optical propertiesen_US
dc.subjectHybrid density functional calculationsen_US
dc.subjectHybrid density functional methoden_US
dc.subjectOptical and electronic propertiesen_US
dc.subjectNanowiresen_US
dc.titleHybrid functional calculated optical and electronic structures of thin anatase TiO2 nanowires with organic dye adsorbatesen_US
dc.typeArticleen_US
dc.departmentDepartment of Physicsen_US
dc.citation.spage437en_US
dc.citation.epage442en_US
dc.citation.volumeNumber354, Part Ben_US
dc.identifier.doi10.1016/j.apsusc.2015.04.086en_US
dc.publisherElsevieren_US


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