Effect on electronic, optical and transport properties of Cu2O and Au doped Cu2O: A DFT investigation

Abstract

In this paper, we have symmetrically investigated the structural, optoelectronic and transport properties of bulk Cu2O and Au doped Cu2O structure. The incorporation of Au into Cu2O matrix changes its behavior from semiconducting to metallic behavior. In the DFT calculation electronic band gap of cubic Cu2O is 2.35 eV and Cu2OAu system shows metallic nature. The thermal conductivity of both cubic Cu2O and Cu2OAu are increases with respect to temperature. The cubic structure changed in to tetragonal structure when Au-atom deposited on it. The optical and transport properties of Cu2OAu layers such as absorption coefficient I(?), reflectivity R(?) and transmittance, are in good agreement with measured. The susceptibility, thermal conductivity and electrical conductivity shows stable results with variation in temperature and can be utilized energy conversion like solar cell. Our results suggest that the Cu2OAu is a better candidate for potential application for oxide based future bulk/micro/nano scale device.