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
Doped semiconductors
Density functionals
Red shift
Photocatalysis
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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