First principles investigation of CsMnF4 layered perovskite-like structure for optoelectronic and mechanical applications

Perovskite inorganic materials for solar cell applications have been widely investigated, with the highest power conversion efficiency approaching 30.9%. Furthermore, widely investigated materials such as lead-halide and tin-halide along with other mixed halide perovskites introduce challenges associated with stability, toxicity, and scalability. To address these issues, a comprehensive investigation is conducted to explore the layered perovskite-like structure CsMnF 4 using density functional theory (DFT) computations to evaluate its suitability for solar cell and optoelectronic applications. Mechanical stability is demonstrated through examination of its elastic characteristics. In terms of electronic properties, CsMnF 4 exhibits an indirect fundamental bandgap of ~1 eV, with a direct transition at ~1.1 eV. The values of dielectric constant, optical conductivity, susceptibility, and polarizability exhibit their maxima within the energy range 1.0–3.0 eV. These findings suggest that CsMnF 4 holds significant promise for use in solar cells, optoelectronic systems, and various flexible electronic devices due to its superior mechanical, electrical, optical, and structural characteristics.