Long, RunRunLongEnglish, Niall J.Niall J.English2011-02-232011-02-232010 Ameri2010-08-19Journal of Physical Chemistry C1932-7447http://hdl.handle.net/10197/2792The 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.724969 bytesapplication/pdfenThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, 114 (32): 13942-13946, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://www.doi.org/10.1021/jp104690C-doped In2O3C doping concentrationBand structureRed-shiftIndium compoundsDoped semiconductorsDensity functionalsRed shiftPhotocatalysisJournal Article11432139421394610.1021/jp104690vhttps://creativecommons.org/licenses/by-nc-sa/1.0/