Theoretical investigation of cuprous oxide/silicon heterojunction solar cells

Abstract Cuprous oxide (Cu2O) based heterojunction solar cells which use Si as n-type layer show promise for high-efficiency conversion and low cost of production. The energetic, electronic, and optical properties of Cu2O/Si heterostructure systems are systematically investigated using GGA and HSE-hybrid density functional theory calculations. The adhesion calculation shows that the Si atoms preferentially bind on top of the O atoms, forming covalent bonds. While the optical properties of Cu2O/Si interface indicate strong absorption. In addition, we have numerically simulated the effects of the intermediate SiO2 layer, which have already been found in experimental evidence, and observed potential reasons for its good photovoltaic performance.