Journal
PHYSICS LETTERS A
Volume 374, Issue 9, Pages 1184-1187Publisher
ELSEVIER
DOI: 10.1016/j.physleta.2009.12.058
Keywords
Doped; Electronic structure; NiO
Categories
Funding
- Irish Research Council for Science, Engineering and Technology (IRCSET)
- Science Foundation Ireland
- HEA/SFI
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The large intrinsic band gap of NiO has hindered severely its potential application under visible-light irradiation. In this Letter, 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. (C) 2009 Elsevier B.V. All rights reserved.
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