First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF ₃ (L = Ca, Cd) compounds for optoelectronic applications

) symmetry points of 5.7 eV and 5.6 eV, respectively. The contributions of different elemental states to the valence and conduction bands are evaluated from the total and partial density of states (TDOS & PDOS). Analysis of the optical properties showed that these compounds possess a high refractive index, absorption coefficient, and reflectivity at high energy ranges. The values of the direct bandgap indicated that these compounds are expected to be semiconducting in nature, and their use is primarily considered to be in the semiconductor industries and optoelectronic devices. These compounds are new and have been investigated for the first time using the computational approach, which provides comprehensive insight into their different properties; based on the results, they are recommended as industrial candidates.