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 |
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Pages (from-to) | 334201 |
Journal | Journal of Physics-Condensed Matter |
Volume | 23 |
Issue number | 33 |
DOIs | |
Publication status | Published - 24 Aug 2011 |