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
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
Copyright (published version): 2009 Elsevier B.V.
Keywords: DopedElectronic structureNiO
Subject LCSH: Nickel compounds
Oxides
Electronic structure
Doped semiconductors
DOI: 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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