Origins of the p-Type Nature and Cation Deficiency in Cu2O and Related Materials

Hannes Raebiger, Stephan Lany, Alex Zunger

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476 Scopus Citations

Abstract

While most of crystalline wide gap oxides are both stoichiometric and insulating, a handful of them including ZnO and In2 O3 are naturally anion-deficient and electron conductors. Even fewer of the oxides are naturally cation-deficient and hole conductors, the arch-type of which is Cu2 O. Based on first principles calculation of equilibrium nonstoichiometry and defect stability, we explain why the Cu(I) (d10) oxide-based materials are both p -type and naturally cation-deficient, and why cation vacancies lead to delocalized, conductive states, whereas in other oxides (e.g., ZnO and MgO), they lead to localized, nonconductive states.

Original languageAmerican English
Article number045209
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume76
Issue number4
DOIs
StatePublished - 16 Jul 2007

NREL Publication Number

  • NREL/JA-590-41377

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