Strained Cs ₂ AgInCl ₆ double perovskite material: band structure, optical spectra and mechanical stability

Abstract

Abstract The optoelectronic properties and mechanical stability of lead-free halide double perovskite, Cs 2 AgInCl 6 , 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 Cs 2 AgInCl 6 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 Cs 2 AgInCl 6 for photovoltaics. The unstrained material under focus is found to be mechanically stable. The electronic and optical nature of Cs 2 AgInCl 6 are affected under strain improving thus the potential applications of the material of interest for optoelectronic and photovoltaic applications.