Probing the physical properties of Sr3AsX3 (X = F and Br) perovskite compounds for prospective solar cell applications employing the DFT framework

Abstract

Here we have explored the structural, electronic, elastic and optical properties of halides perovskites Sr3AsX3 (X = F, Br) using the Vienna ab initio simulation package (VASP). The structural properties reveals that both compounds possess cubic phases with space group pm3m 221. The negative formation energy indicates the stability and synthetization of these materials. The electronic properties illustrate that both materials have a semiconducting nature. The band gap obtained through HSE is 2.5 eV and 2.23 eV for Sr3AsF3 and Sr3AsBr3 respectively. The mechanical stability is conformed from the obtained elastic constants; we further find that these materials have a brittle and anisotropic nature. The optical properties are explored in the energy range of 0 eV to 25 eV. The study of optical properties highlights that these materials have high absorption in energy range 2 eV to 10 eV. This work demonstrates that these halide perovskites have a lot of potential to prove themselves as the best candidates for solar cells.