Chemical bonding in copper-based transparent conducting oxides: CuMO(2) (M = In, Ga, Sc)
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2011Citation:
K G Godinho, B J Morgan, J P Allen, D O Scanlon and G W Watson, Chemical bonding in copper-based transparent conducting oxides: CuMO(2) (M = In, Ga, Sc), JOURNAL OF PHYSICS-CONDENSED MATTER, 23, 33, 334201, 2011Download Item:
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.
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Science Foundation Ireland
06/IN.1/I92/EC07
Science Foundation Ireland
06/IN.1/I92
Author's Homepage:
http://people.tcd.ie/watsonghttp://people.tcd.ie/allenje
http://people.tcd.ie/godinhok
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Institute of PhysicsType of material:
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JOURNAL OF PHYSICS-CONDENSED MATTER;23;
33, 334201;
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