Electronic structures of N- and C-doped NiO from first-principles calculations
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|Title:||Electronic structures of N- and C-doped NiO from first-principles calculations||Authors:||Long, Run
English, Niall J.
Mooney, Damian A.
|Permanent link:||http://hdl.handle.net/10197/2717||Date:||15-Feb-2010||Online since:||2011-01-14T14:45:37Z||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.||Funding Details:||Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
|Type of material:||Journal Article||Publisher:||Elsevier||Journal:||Physics Letters A||Volume:||374||Issue:||9||Start page:||1184||End page:||1187||Copyright (published version):||2009 Elsevier B.V.||Keywords:||Doped; Electronic structure; NiO||Subject LCSH:||Nickel compounds
|DOI:||10.1016/j.physleta.2009.12.058||Other versions:||http://dx.doi.org/10.1016/j.physleta.2009.12.058||Language:||en||Status of Item:||Peer reviewed|
|Appears in Collections:||Solar Energy Conversion (SEC) Cluster Research Collection|
Chemical and Bioprocess Engineering Research Collection
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