title: Chemical bonding in copper-based transparent conducting oxides: CuMO2 (M = In, Ga, Sc).
abstract: The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO(2) (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.
authors.affiliation: School of Chemistry and CRANN, Trinity College Dublin, Dublin 2, Ireland.
authors.forename: K G
authors.initials: KG
authors.lastname: Godinho
authors.forename: B J
authors.initials: BJ
authors.lastname: Morgan
authors.forename: J P
authors.initials: JP
authors.lastname: Allen
authors.forename: D O
authors.initials: DO
authors.lastname: Scanlon
authors.forename: G W
authors.initials: GW
authors.lastname: Watson
mesh_terms: D039301:Computers, Molecular; D003300:Copper / Q000737:chemistry*; D004583:Electrons; D005708:Gallium / Q000737:chemistry*; D007204:Indium / Q000737:chemistry*; D008956:Models, Chemical; D012538:Scandium / Q000737:chemistry*
chemical_list: D007204:Indium; C038863:gallium oxide; C047711:indium oxide; D003300:Copper; D005708:Gallium; C046254:scandium oxide; D012538:Scandium