Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculations

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dc.contributor.author Long, Run
dc.contributor.author English, Niall J.
dc.date.accessioned 2011-02-23T09:38:04Z
dc.date.available 2011-02-23T09:38:04Z
dc.date.copyright 2010 Elsevier B.V. en
dc.date.issued 2010-10-08
dc.identifier.citation Chemical Physics Letters en
dc.identifier.issn 0009-2614
dc.identifier.uri http://hdl.handle.net/10197/2789
dc.description.abstract The energetic and electronic properties of F and/or Zr-doped anatase TiO2 are investigated by first-principles calculations. For F-doping, reduced Ti3+ ions are formed and Ti orbitals lie slightly below the conduction band, leading to band gap narrowing. For Zr-doping, Zr 4d orbitals reside well into the conduction band, with essentially no band gap change. For F/Zr–codoping, the electronic structure is similar to that for F–monodoping, where Ti3+ gap states are induced by both the oxygen vacancy and F dopant. The influence of oxygen vacancies indicates that interplay between dopants and oxygen vacancies is key for improvement of photocatalytic activity. The theoretical findings present a reasonable explanation of recent experimental results. en
dc.description.sponsorship Science Foundation Ireland en
dc.description.sponsorship Irish Research Council for Science, Engineering and Technology en
dc.description.sponsorship Other funder en
dc.format.extent 6137058 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 F/Zr codoping en
dc.subject Oxygen vacancy 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 Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculations en
dc.type Journal Article en
dc.internal.availability Full text available en
dc.status Peer reviewed en
dc.identifier.volume 498 en
dc.identifier.issue 4-6 en
dc.identifier.startpage 338 en
dc.identifier.endpage 344 en
dc.identifier.doi 10.1016/j.cplett.2010.09.006
dc.neeo.contributor Long|Run|aut| en
dc.neeo.contributor English|Niall J.|aut| en
dc.description.othersponsorship Irish Centre for High-End Computing (ICHEC) en

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