Investigating the Physical Properties of Thallium-Based Ternary TlXF(3) (X = Be, Sr) Fluoroperovskite Compounds for Prospective Applications

[Image: see text] In the present work, several properties of fluoroperovskites are computed and examined through the approximations of trans- and blaha-modified Becke–Johnson (TB-mBJ) and generalized gradient approximation of Perdew–Burke–Ernzerhof (GGA-PBE) integrated within density functional theory (DFT). The lattice parameters for cubic TlXF(3) (X = Be, Sr) ternary fluoroperovskite compounds at an optimized state are examined and their values are used to calculate the fundamental physical properties. TlXF(3) (X = Be and Sr) cubic fluoroperovskite compounds contain no inversion symmetry and are thus a non-centrosymmetric system. The phonon dispersion spectra confirm the thermodynamic stability of these compounds. The results of electronic properties clarify that both the compounds possess a 4.3 eV of indirect band gap from M–X for TlBeF(3) and a direct band gap of 6.03 eV from X–X for TlSrF(3), which display that both compounds are insulators. Furthermore, the dielectric function is considered to explore optical properties like reflectivity, refractive index, absorption coefficient, etc., and the different types of transitions between the bands were investigated by using the imaginary part of the dielectric function. Mechanically, the compounds of interest are computed to be stable and possess high bulk modulus values, and the ratio of “G/B” is higher than “1”, which indicates the strong and ductile nature of the compound. Based on our computations for the selected materials, we deem an efficient application of these compounds in an industrial application, which will provide a reference for future work.