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Title:Electronic structures of N- and C-doped NiO from first-principles calculations
Authors:R. Long, N.J. English and D.A. Mooney, 2010
Abstract: 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.
ICHEC Project:Computational Modelling of Materials for Artificial Photosynthesis
Publication:Physics Letters A, vol. 374, pp. 1184-1187
URL: http://dx.doi.org/10.1016/j.physleta.2009.12.058
Keywords: Doped; Electronic structure; NiO
Status: Published

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