Electronic structures of N- and C-doped NiO from first-principles calculations

DC FieldValueLanguage
dc.contributor.authorLong, Run-
dc.contributor.authorEnglish, Niall J.-
dc.contributor.authorMooney, Damian A.-
dc.date.accessioned2011-01-14T14:45:37Z-
dc.date.available2011-01-14T14:45:37Z-
dc.date.copyright2009 Elsevier B.V.en
dc.date.issued2010-02-15-
dc.identifier.citationPhysics Letters Aen
dc.identifier.issn0375-9601-
dc.identifier.urihttp://hdl.handle.net/10197/2717-
dc.description.abstractThe large intrinsic band gap of NiO has hindered severely its potential application under visible-light irradiation. In this study, we have performed first-principles calculations on the electronic properties of N- and C-doped NiO to ascertain if its band gap may be narrowed theoretically. It was found that impurity bands driven by N 2p or C 2p states appear in the band gap of NiO and that some of these locate at the conduction band minimum, which leads to a significant band gap narrowing. Our results show that N-doped NiO may serve as a potential photocatalyst relative to C-doped NiO, due to the presence of some recombination centres in C-doped NiO.en
dc.description.sponsorshipScience Foundation Irelanden
dc.description.sponsorshipIrish Research Council for Science, Engineering and Technologyen
dc.format.extent407900 bytes-
dc.format.mimetypeapplication/pdf-
dc.language.isoenen
dc.publisherElsevieren
dc.relation.requiresChemical and Bioprocess Engineering Research Collectionen
dc.rightsAll rights reserved.en
dc.subjectDopeden
dc.subjectElectronic structureen
dc.subjectNiOen
dc.subject.lcshNickel compoundsen
dc.subject.lcshOxidesen
dc.subject.lcshElectronic structureen
dc.subject.lcshDoped semiconductorsen
dc.titleElectronic structures of N- and C-doped NiO from first-principles calculationsen
dc.typeJournal Articleen
dc.internal.availabilityFull text availableen
dc.internal.webversionshttp://dx.doi.org/10.1016/j.physleta.2009.12.058-
dc.statusPeer revieweden
dc.identifier.volume374en
dc.identifier.issue9en
dc.identifier.startpage1184en
dc.identifier.endpage1187en
dc.identifier.doi10.1016/j.physleta.2009.12.058-
dc.neeo.contributorLong|Run|aut|-
dc.neeo.contributorEnglish|Niall J.|aut|-
dc.neeo.contributorMooney|Damian A.|aut|-
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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