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

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dc.contributor.author Long, Run
dc.contributor.author English, Niall J.
dc.contributor.author Mooney, Damian A.
dc.date.accessioned 2011-01-14T14:45:37Z
dc.date.available 2011-01-14T14:45:37Z
dc.date.copyright 2009 Elsevier B.V. en
dc.date.issued 2010-02-15
dc.identifier.citation Physics Letters A en
dc.identifier.issn 0375-9601
dc.identifier.uri http://hdl.handle.net/10197/2717
dc.description.abstract The 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.sponsorship Science Foundation Ireland en
dc.description.sponsorship Irish Research Council for Science, Engineering and Technology en
dc.format.extent 407900 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 Doped en
dc.subject Electronic structure en
dc.subject NiO en
dc.subject.lcsh Nickel compounds en
dc.subject.lcsh Oxides en
dc.subject.lcsh Electronic structure en
dc.subject.lcsh Doped semiconductors en
dc.title Electronic structures of N- and C-doped NiO from first-principles calculations en
dc.type Journal Article en
dc.internal.availability Full text available en
dc.internal.webversions http://dx.doi.org/10.1016/j.physleta.2009.12.058 en
dc.status Peer reviewed en
dc.identifier.volume 374 en
dc.identifier.issue 9 en
dc.identifier.startpage 1184 en
dc.identifier.endpage 1187 en
dc.identifier.doi 10.1016/j.physleta.2009.12.058
dc.neeo.contributor Long|Run|aut| en
dc.neeo.contributor English|Niall J.|aut| en
dc.neeo.contributor Mooney|Damian A.|aut| en

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