Electronic structure of p-type conducting transparent oxides

Abstract The band structure of p-type transparent conducting oxides CuAlO 2 , CuGaO 2 , CuInO 2 and SrCu 2 O 2 have been calculated by the pseudopotential method within the local density formalism. The band gaps have been found using the B3LYP functional. The minimum indirect gap of CuXO 2 decreases along the series X=Al to In, and the valence band maximum is always at the zone boundary. The band maxima of SrCu 2 O 2 are both at Γ.