Chemical bonding in copper-based transparent conducting oxides

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

doi:10.1088/0953-8984/23/33/334201

Chemical bonding in copper-based transparent conducting oxides

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

39 Citations (SciVal)

Abstract

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.

Original language	English
Pages (from-to)	334201
Journal	Journal of Physics-Condensed Matter
Volume	23
Issue number	33
DOIs	https://doi.org/10.1088/0953-8984/23/33/334201
Publication status	Published - 24 Aug 2011

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abstract = "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.",

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AU - Allen, J P

AU - Scanlon, D O

AU - Watson, G W

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N2 - 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.

AB - 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.

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DO - 10.1088/0953-8984/23/33/334201

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JO - Journal of Physics-Condensed Matter

JF - Journal of Physics-Condensed Matter

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Chemical bonding in copper-based transparent conducting oxides

Abstract

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