Optical properties of new photovoltaic materials: AgCuO2 and Ag2Cu2O3

AgCuO2 and Ag2Cu2O3 are new types of semiconductor materials. A theoretical study is presented for both the electronic and optical properties of these new photovoltaic materials in the framework of density functional theory (DFT). The calculated cohesive energy is −3.606 eV/atom and −3.723 eV/atom for Ag2Cu2O3 and AgCuO2, respectively. Electronic calculations indicate that AgCuO2 is a small band gap semiconductor and Ag2Cu2O3 is metallic in nature. The valency state of Cu is divalent in Ag2Cu2O3 and trivalent in AgCuO2. The largest absorption coefficient of CuO2 is 332 244, which is significantly greater than that of CuInSe2, CdTe, GaAs, etc.