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Electronic structure and origin of visible-light activity of C-doped cubic In2O3 from first-principles calculations
Long, Run; English, Niall J.
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. Science Foundation Ireland Irish Research Council for Science, Engineering and Technology Embargoed until July 2011 - email from AV 11/02/11
Keyword(s): C-doped In2O3; C doping concentration; Band structure; Red-shift; Indium compounds; Doped semiconductors; Density functionals; Red shift; Photocatalysis
Publication Date:
Type: Journal article
Peer-Reviewed: Unknown
Language(s): English
Institution: University College Dublin
Publisher(s): American Chemical Society
File Format(s): other; application/pdf
First Indexed: 2012-08-25 05:18:41 Last Updated: 2018-10-11 15:27:29