Strained Cs2AgInCl6 double perovskite material: band structure, optical spectra and mechanical stability

Abstract

Abstract The optoelectronic properties and mechanical stability of lead-free halide double perovskite, Cs2AgInCl6, with emphasis on their dependence on strain are reported. The computations are performed by employing first-principles calculations within a hybrid functional. The author’s calculation shows a direct (Г → Г) band gap for unstrained Cs2AgInCl6 with a recorded value of 3.62 eV which accords to within 2% with experiment. The obtained optical spectra show superior properties with strong absorption spectra of Cs2AgInCl6 for photovoltaics. The unstrained material under focus is found to be mechanically stable. The electronic and optical nature of Cs2AgInCl6 are affected under strain improving thus the potential applications of the material of interest for optoelectronic and photovoltaic applications.