Electronic structure of the n-type doped AgInO2 and CuAlO 2 delafossites: Similarities and differences

Abstract

We performed the first-principles band-structure calculations for a pure and a Cd-doped AgInO2 delafossite compound. The results are carefully analyzed and compared with the results obtained for a pure and a Cd-doped CuAlO2 compound, calculated previously by our group. The electronic structures of both systems are found to be similar in many details, being characterized by the same hybridization scheme that occurs at both Cu and Ag positions. Introduction of Cd impurity into the Cu site produces a shallow band within the CuAlO2 gap, while the Cd presence at the Ag site creates a wide band pinned at the Fermi level in the AgInO2 spectrum. In both cases, however, the n-type conductivities are predicted.