Electronic structure and origin of visible-light activity of C-doped cubic In2O3 from first-principles calculations
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|Title:||Electronic structure and origin of visible-light activity of C-doped cubic In2O3 from first-principles calculations||Authors:||Long, Run
English, Niall J.
|Permanent link:||http://hdl.handle.net/10197/2792||Date:||19-Aug-2010||Abstract:||The origin of the experimentally observed band gap narrowing and red-shift of the adsorption edge of cubic In2O3 induced by C doping has been investigated using density functional theory calculations. We have compared the stability of all these doped systems based on the calculated formation energy as a function of the oxygen chemical potential. The calculated electronic structures show that: (I) at low C concentration, substitutional replacement of O by C could lead to small gap narrowing, owing to C 2p states below the conduction band minimum while interstitial C doping does not induce band gap narrowing; and (II) at high C concentration, C2p states mix well with O 2p states above the valence band, which may account for the experimentally observed red-shift of the absorption edge.||Funding Details:||Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
|Type of material:||Journal Article||Publisher:||American Chemical Society||Copyright (published version):||2010 American Chemical Society||Keywords:||C-doped In2O3;C doping concentration;Band structure;Red-shift||Subject LCSH:||Indium compounds
|DOI:||10.1021/jp104690v||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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