Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations

DC FieldValueLanguage
dc.contributor.authorLong, Run-
dc.contributor.authorEnglish, Niall J.-
dc.date.accessioned2011-01-14T15:08:43Z-
dc.date.available2011-01-14T15:08:43Z-
dc.date.copyright2010 American Chemical Societyen
dc.date.issued2010-02-12-
dc.identifier.citationChemistry of Materialsen
dc.identifier.issn0897-4756 (print)-
dc.identifier.issn1520-5002 (online)-
dc.identifier.urihttp://hdl.handle.net/10197/2720-
dc.description.abstractThe large intrinsic band gap in TiO2 has hindered severely its potential application for visible-light irradiation. In this study, we have used a passivated approach to modify the band edges of anatase-TiO2 by codoping of X (N, C) with transition metals (TM=W, Re, Os) to extend the absorption edge to longer visible-light wavelengths. It was found that all the codoped systems can narrow the band gap significantly; in particular, (N+W)-codoped systems could serve as remarkably better photocatalysts with both narrowing of the band gap and relatively smaller formation energies and larger binding energies than those of (C+TM) and (N+TM)-codoped systems. Our theoretical calculations provide meaningful guides for experiments to develop more powerful visible-light photocatalysts.en
dc.description.sponsorshipScience Foundation Irelanden
dc.description.sponsorshipIrish Research Council for Science, Engineering and Technologyen
dc.format.extent1996894 bytes-
dc.format.mimetypeapplication/pdf-
dc.language.isoenen
dc.publisherACS Publicationsen
dc.relation.requiresChemical and Bioprocess Engineering Research Collectionen
dc.subjectCodopeden
dc.subjectElectronic structureen
dc.subjectPassivateden
dc.subjectTiO2en
dc.subject.lcshTitanium dioxideen
dc.subject.lcshDoped semiconductorsen
dc.subject.lcshElectronic structureen
dc.subject.lcshPassivity (Chemistry)en
dc.titleSynergistic effects on band gap-narrowing in titania by codoping from first-principles calculationsen
dc.typeJournal Articleen
dc.internal.availabilityFull text availableen
dc.internal.webversionshttp://dx.doi.org/10.1021/cm903688z-
dc.statusPeer revieweden
dc.identifier.volume22en
dc.identifier.issue5en
dc.identifier.startpage1616en
dc.identifier.endpage1623en
dc.identifier.doi10.1021/cm903688z-
dc.neeo.contributorLong|Run|aut|-
dc.neeo.contributorEnglish|Niall J.|aut|-
dc.description.adminEmbargo until February 2011 - AV 10/01/2011en
item.grantfulltextopen-
item.fulltextWith Fulltext-
Appears in Collections:Solar Energy Conversion (SEC) Cluster Research Collection
Chemical and Bioprocess Engineering Research Collection
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