A first-principle study of the stability and electronic properties of halide inorganic double perovskite Cs2PbX6 (X = Cl,I) for solar cell application

The problem of lead toxicity in perovskites materials that are currently performing with the most efficiency can be partially solved by choosing double perovskites compounds Cs2PbX6 (X = Cl,I), which have considerably reduced lead contents. These materials are slightly more stable, and substituting Cl and I with Br in small percentages further improves their mechanical stability and electronic properties. In this study, the properties of these promising materials were investigated in their pure and mixed forms. (C) 2020 The Author(s). Published by Elsevier B.V. on behalf of King Saud University.

Automated summary

The issue of lead toxicity in high-performing perovskite materials can be partially addressed by selecting double perovskite compounds Cs2PbX6 (X = Cl,I) with reduced lead content. Substituting Cl and I with Br can further enhance the properties of these materials.