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Publication

Title:Electronic structure and origin of visible-light activity of C-doped cubic In2O3 from first-principles calculations
Authors:R. Long and N.J. English, 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 of 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.
ICHEC Project:Simulation of photo-electronic excitation in titania nanofilms
Publication:The Journal of Physical Chemistry 114(32), 13942-13946
URL: http://pubs.acs.org/doi/abs/10.1021/jp104690v
Status: Published

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