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Inorganic metal-halide cubic perovskite semiconductors have become morepopular in industrial applications of photovoltaic and optoelectronic devices.Among various perovskites, lead-free materials are currently most explored dueto their non-toxic effect on the environment. In this study, the structural,electronic, optical, and mechanical properties of lead-free cubic perovskitematerials FrBX3 (B = Ge, Sn; X = Cl, Br, I) are investigated throughfirst-principles density-functional theory (DFT) calculations. These materialsare found to exhibit semiconducting behavior with direct bandgap energy andmechanical phase stability. The observed variation in the bandgap is explainedbased on the substitutions of cations and anions sitting over B and X-sites ofthe FrBX3 compounds. The high absorption coefficient, low reflectivity, andhigh optical conductivity make these materials suitable for photovoltaic andother optoelectronic device applications. It is observed that the materialcontaining Ge (germanium) in the B-site has higher optical absorption andconductivity than Sn containing materials. A systematic analysis of theelectronic, optical, and mechanical properties suggests that among all theperovskite materials, FrGeI3 would be a potential candidate for optoelectronicapplications. The radioactive element Fr-containing perovskite FrGeI3 may haveapplications in nuclear medicine and diagnosis such as X-ray imagingtechnology.

rsc advances

Structural, elastic and optoelectronic properties of inorganic cubic  FrBX3 (B = Ge, Sn; X = Cl, Br, I) perovskite: the density functional theory  approach