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 ~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.
Original language | English |
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Pages (from-to) | 1086 |
Journal | Journal of Materials Chemistry |
Volume | 20 |
Issue number | 6 |
DOIs | |
Publication status | Published - 2010 |