Dissemin is shutting down on January 1st, 2025

Published in

American Physical Society, Physical review B, 4(76), 2007

DOI: 10.1103/physrevb.76.045209

Links

Tools

Export citation

Search in Google Scholar

Origins of thep-type nature and cation deficiency inCu2Oand related materials

Journal article published in 2007 by Hannes Raebiger, Stephan Lany ORCID, Alex Zunger
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Green circle
Published version: archiving allowed
Data provided by SHERPA/RoMEO

Abstract

While most of crystalline wide gap oxides are both stoichiometric and insulating, a handful of them including ZnO and In2O3 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 Cu2O. 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.