Journal of Physics, Condensed Matter 2011-08-24

Chemical bonding in copper-based transparent conducting oxides: CuMO2 (M = In, Ga, Sc).

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

Index: J. Phys. Condens. Matter 23(33) , 334201, (2011)

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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.© 2011 IOP Publishing Ltd