Band gap engineering of (N, Ta)-codoped TiO2 : a first-principles calculation

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dc.contributor.author Long, Run
dc.contributor.author English, Niall J.
dc.date.accessioned 2011-01-14T14:59:52Z
dc.date.available 2011-01-14T14:59:52Z
dc.date.copyright 2009 Elsevier B.V. en
dc.date.issued 2009-07-29
dc.identifier.citation Chemical Physics Letters en
dc.identifier.issn 0009-2614
dc.identifier.uri http://hdl.handle.net/10197/2719
dc.description.abstract The electronic properties and photocatalytic activity of X (N, C) / transition metal (TM=Ta, Hf, Fe) – codoped anatase TiO2 have been investigated using density functional theory. It was found that only the (N, Ta)-codoping case narrows the band gap significantly by about 0.48 eV, driven by the continuum-like p-d hybridized states above the top of valence band and d states at the bottom of conduction band. The calculated energy results suggest that codoping of Ta with N can increase the N concentration in N-doped TiO2 based on energy results. en
dc.description.sponsorship Science Foundation Ireland en
dc.description.sponsorship Irish Research Council for Science, Engineering and Technology en
dc.format.extent 541963 bytes
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher Elsevier en
dc.relation.requires Chemical and Bioprocess Engineering Research Collection en
dc.rights All rights reserved. en
dc.subject (N, Ta)-doped en
dc.subject Electronic structure en
dc.subject TiO2 en
dc.subject.lcsh Titanium dioxide en
dc.subject.lcsh Doped semiconductors en
dc.subject.lcsh Electronic structure en
dc.subject.lcsh Density functionals en
dc.title Band gap engineering of (N, Ta)-codoped TiO2 : a first-principles calculation en
dc.type Journal Article en
dc.internal.availability Full text available en
dc.internal.webversions http://dx.doi.org/10.1016/j.cplett.2009.07.084 en
dc.status Peer reviewed en
dc.identifier.volume 478 en
dc.identifier.issue 4-6 en
dc.identifier.startpage 175 en
dc.identifier.endpage 179 en
dc.identifier.doi 10.1016/j.cplett.2009.07.084
dc.neeo.contributor Long|Run|aut| en
dc.neeo.contributor English|Niall J.|aut| en


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