Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles
Citation:
Godinho, KG, Carey, JJ, Morgan, BJ, Scanlon, DO, Watson, GW, Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles, Journal of Materials Chemistry, 20, 6, 2010, 1086 - 1096Download Item:
Abstract:
Density functional theory calculations have been performed on stoichiometric and intrinsically defective p-type transparent conducting oxide SrCu2O2, using GGA corrected for on-site Coulombic interactions (GGA + U). Analysis of the absorption spectrum of SrCu2O2 indicates that the fundamental direct band gap could be as much as [similar]0.5 eV smaller than the optical band gap. Our results indicate that the defects that cause p-type conductivity are favoured under all conditions, with defects that cause n-type conductivity having significantly higher formation energies. We show conclusively that the most stable defects are copper and strontium vacancies. Copper vacancies introduce a distinct acceptor single particle level above the valence band maximum, consistent with the experimentally known activated hopping mechanism.
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Author: WATSON, GRAEME WILLIAM
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Journal of Materials Chemistry;20;
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