Phase transition and mechanical properties of cesium bismuth silver halide double perovskites (CsAgBiX, X = Cl, Br, I): a DFT approach.

Author(s) Faghihnasiri, M.; Beheshtian, J.; Shayeganfar, F.; Shahsavari, R.
Journal Phys Chem Chem Phys
Date Published 2020 Mar 14

Double perovskite-based silver and bismuth CsAgBiX (X = Cl, Br, I) have shown a bright future for the development of low-risk photovoltaic devices due to their high stability and non-toxicity of their elements, unlike Pb-based perovskites. Despite the great focus on the optoelectronic properties of CsAgBiX double perovskites, there are limited studies on the behavior of their structural properties. Herein, we carefully examined the cubic structure of CsAgBiX double perovskites, identifying a pseudo-cubic (ps-cubic) phase, which is similar to the initial cubic phase. The observed pseudo-cubic phase is more consistent with previous experimental results demonstrating higher elastic properties, which are useful for designing optoelectronic devices.

DOI 10.1039/c9cp05342e
ISSN 1463-9084
Citation Phys Chem Chem Phys. 2020;22(10):59595968.