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dc.contributor.authorWATSON, GRAEMEen
dc.date.accessioned2011-02-15T18:02:45Z
dc.date.available2011-02-15T18:02:45Z
dc.date.issued2009en
dc.date.submitted2009en
dc.identifier.citationMorgan, BJ, Watson, GW, Polaronic trapping of electrons and holes by native defects in anatase TiO2, PHYSICAL REVIEW B, 80, 23, 2009, 233102en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/50587
dc.descriptionPUBLISHEDen
dc.description.abstractWe have investigated the formation of native defects in anatase TiO2 using density functional theory DFT modified with on-site Coulomb terms DFT+U applied to both Ti d and O p states. Oxygen vacancies and titanium interstitials are found to be deep donors that trap two and four electrons, with transition levels that explain the two features seen in deep level transient spectroscopy experiments. Titanium vacancies are deep acceptors accommodating four holes. Self-trapping of both electrons and holes is also predicted. In all cases both donor and acceptor trap states correspond to strongly localized small polarons, in agreement with experimental EPR data. Variation in defect formation energies with stoichiometry explains the poor hole-trapping of reduced TiO2.en
dc.description.sponsorshipThis research was supported by Science Foundation Ireland under Grant No. 06/IN/1/I92, and supplement 06/IN/1/ I92/EC07. Calculations were performed on the IITAC supercomputer as maintained by the Trinity Centre for High Performance Computing TCHPC , and the Stokes supercomputer; maintained by the Irish Centre for High-End Computing ICHEC .en
dc.format.extent233102en
dc.language.isoenen
dc.relation.ispartofseriesPHYSICAL REVIEW Ben
dc.relation.ispartofseries80en
dc.relation.ispartofseries23en
dc.rightsYen
dc.subjectDFTen
dc.subjectDFT+Uen
dc.subjectTiO2en
dc.subjectRutileen
dc.subjectDefectsen
dc.subjectElectronsen
dc.subjectholesen
dc.subjectdefect formation energyen
dc.subjectAtomic, molecular and chemical physicsen
dc.titlePolaronic trapping of electrons and holes by native defects in anatase TiO2en
dc.typeJournal Articleen
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/watsongen
dc.identifier.rssinternalid71040en
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevB.80.233102en
dc.subject.TCDThemeNanoscience & Materialsen
dc.identifier.rssurihttp://link.aps.org/doi/10.1103/PhysRevB.80.233102en


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