Understanding conductivity in SrCu2O2: Stability, geometry and electronic structure of intrinsic defects from first principles

Kate G. Godinho, John J. Carey, Benjamin J. Morgan, David O. Scanlon, Graeme W. Watson

Research output: Contribution to journalArticle

31 Citations (Scopus)

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 languageEnglish
Pages (from-to)1086
JournalJournal of Materials Chemistry
Volume20
Issue number6
DOIs
Publication statusPublished - 2010

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