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dc.contributor.authorÜnal, Hatice
dc.contributor.authorGünceler, Deniz
dc.contributor.authorGülseren, Oğuz
dc.contributor.authorEllialtıoğlu, Süleyman Şinasi
dc.contributor.authorMete, Ersen
dc.date.accessioned2019-10-17T07:10:58Z
dc.date.available2019-10-17T07:10:58Z
dc.date.issued2014en_US
dc.identifier.issn1932-7447
dc.identifier.urihttps://doi.org/10.1021/jp507899c
dc.identifier.urihttps://hdl.handle.net/20.500.12462/7533
dc.descriptionMete, Ersen (Balıkesir Author)en_US
dc.description.abstractThe adsorption of organic molecules coumarin and the donor-p-acceptor type tetrahydroquinoline (C2-1) on anatase (101) and (001) nanowires has been investigated using screened Coulomb hybrid density functional theory calculations. Simple coumarin core forms a single bond with the TiO2. C2-1 exhibits a bidentate mode giving rise to much stronger adsorption energies on the nanowire surface. Nonlinear solvation effects on the binding characteristics of the dye chromophores on the nanowire facets have also been examined. These two dye sensitizers show different electronic charge distributions for the highest occupied and the lowest unoccupied molecular states. We studied the electronic structures in terms of the positions of the band edges and adsorbate-related gap states and their effect on the absorption spectra of the dyenanowire combined systems. These findings were interpreted and discussed from the viewpoint of better light harvesting and charge separation as well as in relation to more efficient charge carrier injection into the semiconductor nanowireen_US
dc.description.sponsorshipTUBITAK, The Scientific and Technological Research Council of Turkeyen_US
dc.language.isoengen_US
dc.publisherAmer Chemical Socen_US
dc.relation.isversionof10.1021/jp507899cen_US
dc.rightsinfo:eu-repo/semantics/embargoedAccessen_US
dc.subjectYoken_US
dc.titleRange-separated hybrid density functional study of organic dye sensitizers on anatase tio2 nanowiresen_US
dc.typearticleen_US
dc.relation.journalJournal of Physical Chemistry Cen_US
dc.contributor.departmentFen Edebiyat Fakültesien_US
dc.contributor.authorID0000-0002-9529-8801en_US
dc.identifier.volume118en_US
dc.identifier.issue42en_US
dc.identifier.startpage2476en_US
dc.identifier.endpage24783en_US
dc.relation.tubitakinfo:eu-repo/grantAgreement/TUBITAK/110T394en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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