Halide double perovskite Cs2AgInBr6 for photovoltaic’s applications: Optical properties and stability

Abstract Theoretical calculations on halide double perovskite Cs2AgInBr6 electronic properties and optical spectra are carried out. The hybrid functional B3LYP calculations have been used indicating a 1.427 eV direct to band gap. The optical absorption coefficient has been determined showing a high-absorption ( > 104 cm−1) within a large absorption range suggesting that the perovskite of interest-based solar cells may reach a good solar efficiency. Based on the refractive index spectrum, the Cs2AgInBr6 static refractive index is estimated and found to be 2.09. The stability, phonon spectrum, electron effective mass and absorption spectrum with solar spectrum at AM1.5 of Cs2AgInBr6 have been computed and verified.