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

TL;DR

This study uses density functional theory to analyze the structural, electronic, optical, and mechanical properties of lead-free cubic perovskites FrBX3, highlighting their potential for photovoltaic and optoelectronic applications, especially FrGeI3.

Contribution

It provides a comprehensive first-principles analysis of FrBX3 perovskites, identifying their suitability for optoelectronic devices and potential in nuclear medicine.

Findings

FrBX3 materials are semiconductors with direct bandgaps.

Ge-based perovskites show higher optical absorption and conductivity.

FrGeI3 is identified as a promising candidate for optoelectronic applications.

Abstract

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