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

Journal of physics. Condensed matter : an Institute of Physics journal (2011-08-05)
K G Godinho, B J Morgan, J P Allen, D O Scanlon, G W Watson
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.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
Gallium(III) oxide, ≥99.99% trace metals basis
Sigma-Aldrich
Scandium(III) oxide, 99.9% trace rare earth metals basis
Sigma-Aldrich
Indium(III) oxide, 99.99% trace metals basis
Sigma-Aldrich
Indium(III) oxide, nanopowder, <100 nm particle size (TEM), 99.9% trace metals basis
Sigma-Aldrich
Indium(III) oxide, 99.998% trace metals basis
Sigma-Aldrich
Scandium(III) oxide, powder, 99.995% trace rare earth metals basis
Sigma-Aldrich
Scandium(III) oxide, 99.99% trace rare earth metals basis