Chemical Bonding in Copper-Based Transparent Conducting Oxides: CuMO2 (M = In, Ga, Sc)

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.

article link | pdf