Study of the structural, elastic, electronic and optical properties of lead free halide double perovskites Cs2AgBiX6(X = Br, Cl)

摘要

The lead free halides double perovskites show a particular interest in the conception of perovskites solar cells. We predicted the lattice constant and the atomic Wycko position of these lead free halide double perovskites Cs2AgBiX6 (X = Br, Cl) under pressure effect. The alloying ability of crystal, elastic constants and related parameters, electronic and optical properties have been studied using pseudo potential plane wave method based on the density functional theory. The investigated lead free halide double perovskites Cs2AgBiX6 (X = Br, Cl) show a weaker resistance to compression along the alpha-axis. This result also proves the existence of a directional bonding between atoms and a weaker resistance to compression along the alpha-axis The band structure indicates that Cs2AgBiX(X = Br, Cl) are X-L indirect gap semiconductors. Our computed bulk modulus and its pressure derivative of double perovskites Cs2AgBiX6 (X = Br, Cl) are predictions. The calculated elastic constants of Cs2AgBiX6 (X = Br, Cl) at equilibrium and under pressure effect are predictions.