Optical properties of new photovoltaic materials: AgCuO2 and Ag2Cu2O3

Abstract AgCuO 2 and Ag 2 Cu 2 O 3 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 Ag 2 Cu 2 O 3 and AgCuO 2 , respectively. Electronic calculations indicate that AgCuO 2 is a small band gap semiconductor and Ag 2 Cu 2 O 3 is metallic in nature. The valency state of Cu is divalent in Ag 2 Cu 2 O 3 and trivalent in AgCuO 2 . The largest absorption coefficient of CuO 2 is 332 244, which is significantly greater than that of CuInSe 2 , CdTe, GaAs, etc.