Chemical bonding in copper-based transparent conducting oxides

K G Godinho, B J Morgan, J P Allen, D O Scanlon, G W Watson

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)

Abstract

The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO2 (M = In, Ga, Sc), are studied using the generalized gradient approximation (GGA) corrected for on-site Coulomb interactions (GGA + U). The bonding and valence band compositions of these materials are investigated, and the origins of changes in the valence band features between group 3 and group 13 cations are discussed. Analysis of the effective masses at the valence and conduction band edge explains the experimentally reported conductivity trends.

Original languageEnglish
Pages (from-to)334201
JournalJournal of Physics-Condensed Matter
Volume23
Issue number33
DOIs
Publication statusPublished - 24 Aug 2011

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