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

In this research work, the Tl-based fluoroperovskite compounds TlLF (L = Ca, Cd) were investigated computationally using density functional theory (DFT) to comprehend their structural, elastic, optical, and electronic properties. Computation of the tolerance factor and Birch-Murnaghan curve indicated that the compounds are cubic and structurally stable. The structurally optimized lattice constants and the optimum volume corresponding to the optimum energy were measured.