High-performance lead-free quaternary antiperovskite photovoltaic candidate Ca6N2AsSb

Abstract

Accurate many-body perturbation theory-based calculations were used to study the electronic and excitonic properties of lead-free quaternary antiperovskite Ca₆N₂AsSb; large quasiparticle band gap renormalization, strong optical absorption, and low exciton binding energy, as well as high efficiency of >32% with a thickness of 500 nm were predicted.