Anatase TiO2 nanowires functionalized by organic sensitizers for solar cells: a screened Coulomb hybrid density functional study

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dc.citation.epage194301-10en_US
dc.citation.issueNumber19en_US
dc.citation.spage194301en_US
dc.citation.volumeNumber118en_US
dc.contributor.authorÜnal, H.en_US
dc.contributor.authorGunceler, D.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorEllialtıoğlu, S.en_US
dc.contributor.authorMete, E.en_US
dc.date.accessioned2016-02-08T10:59:24Z
dc.date.available2016-02-08T10:59:24Z
dc.date.issued2015en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractThe adsorption of two different organic molecules cyanidin glucoside (C21O11H20) and TA-St-CA on anatase (101) and (001) nanowires has been investigated using the standard and the range separated hybrid density functional theory calculations. The electronic structures and optical spectra of resulting dye-nanowire combined systems show distinct features for these types of photochromophores. The lowest unoccupied molecular orbital of the natural dye cyanidin glucoside is located below the conduction band of the semiconductor while, in the case of TA-St-CA, it resonates with the states inside the conduction band. The wide-bandgap anatase nanowires can be functionalized for solar cells through electron-hole generation and subsequent charge injection by these dye sensitizers. The intermolecular charge transfer character of Donor-π-Acceptor type dye TA-St-CA is substantially modified by its adsorption on TiO2 surfaces. Cyanidin glucoside exhibits relatively stronger anchoring on the nanowires through its hydroxyl groups. The atomic structures of dye-nanowire systems re-optimized with the inclusion of nonlinear solvation effects showed that the binding strengths of both dyes remain moderate even in ionic solutions.en_US
dc.identifier.doi10.1063/1.4935523en_US
dc.identifier.issn0021-8979
dc.identifier.urihttp://hdl.handle.net/11693/26408
dc.language.isoEnglishen_US
dc.publisherAmerican Institute of Physics Inc.en_US
dc.relation.isversionofhttp://dx.doi.org/10.1063/1.4935523en_US
dc.source.titleJournal of Applied Physicsen_US
dc.subjectCarbohydratesen_US
dc.subjectCharge transferen_US
dc.subjectConduction bandsen_US
dc.subjectElectronic structureen_US
dc.subjectMolecular orbitalsen_US
dc.subjectNanowiresen_US
dc.subjectSolar cellsen_US
dc.subjectTitanium dioxideen_US
dc.subjectVat dyesen_US
dc.subjectAnatase nanowiresen_US
dc.subjectElectron-hole generationen_US
dc.subjectHybrid density functionalen_US
dc.subjectHybrid density functional theoryen_US
dc.subjectIntermolecular charge transferen_US
dc.subjectLowest unoccupied molecular orbitalen_US
dc.subjectOrganic moleculesen_US
dc.subjectSolvation effecten_US
dc.subjectDensity functional theoryen_US
dc.titleAnatase TiO2 nanowires functionalized by organic sensitizers for solar cells: a screened Coulomb hybrid density functional studyen_US
dc.typeArticleen_US

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