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

DSpace/Manakin Repository

Show simple item record

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 Publisher's version 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


Files in this item

This item appears in the following Collection(s)

Show simple item record

This item is available under the Attribution-NonCommercial-NoDerivs 3.0 Ireland. No item may be reproduced for commercial purposes. For other possible restrictions on use please refer to the publisher's URL where this is made available, or to notes contained in the item itself. Other terms may apply.

If you are a publisher or author and have copyright concerns for any item, please email research.repository@ucd.ie and the item will be withdrawn immediately. The author or person responsible for depositing the article will be contacted within one business day.

Search Research Repository


Advanced Search

Browse