Electronic structures of N- and C-doped NiO from first-principles calculations
Files in This Item:
|rl_ne_dm_nio_c_n_21dec09.pdf||398.34 kB||Adobe PDF||Download|
|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:||Doped; Electronic structure; NiO||Subject LCSH:||Nickel compounds
|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
Show full item record
Page view(s) 10186
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.