Analysis of the Physical, Structural, and Optical Characteristics of ACdF 3 (A = Cu, Li, and Fr) Metal Halide Perovskites: A DFT Investigation

The study focuses on analyzing the physical, structural, and optical characteristics of ACdF 3 (A = Cu, Li, and Fr) metal halide perovskites. The computed lattice constants exhibit converging results with the values of the existing literature, which exhibits the precision and dependability of the information gathered from this study. The mechanical properties of the compounds CuCdF 3 and FrCdF 3 exhibit ductility, whereas LiCdF 3 exhibits brittleness in nature. These compounds show anisotropic behavior in each direction, and the inter‐atomic binding bonds show the predominantly ionic characteristics of these materials. The band gap of CuCdF 3 shows a notable reduction and exhibits characteristics resembling ultra‐narrow band‐gap semiconductor behavior with a band gap value of 0.027 and 0.016 eV for GGA‐PBE and Hybrid HSe06 functional. The band gap of LiCdF 3 demonstrates semiconductor‐like behavior with a value of 2.62 and 3.066 eV, whereas FrCdF 3 shows an insulator nature with wide band gaps of 3.144 and 3.816 eV. Optical properties are studied for applications in coating materials, photodetectors, and optoelectronic devices due to their band gap, higher absorption, lower reflectivity, and lower loss function. Weak electronic spin orientation of the compounds demonstrates dielectric behavior. Furthermore, the poor reflectivity of CuCdF 3 crystal makes the compound a potential candidate for anti‐reflective coatings, electrode materials, and other optoelectronic devices in conducting industries.