Studying structural, electronics, elastic and optical characteristics of RbYF ₃ (Y = Nb and Sc) fluoride perovskites computationally for energy generation

Physical properties of RbYF 3 (Y [Formula: see text] Nb and Sc) rubidium-based fluoride perovskite compounds have been examined. Using computation, with the help of Density Functional Theory (DFT), different properties like structural, elastic, optical and electronic are investigated theoretically. Applications of the Birch–Murnaghan equation for optimization confirm the stability of structures of RbNbF 3 and RbScF 3 . Using IRelast software, elastic constants (ECs) are calculated and used to verify information like elastic behavior of these compounds. Substances which are good in resistance to plastic strain have properties like ductility, scratch resistance, anisotropic and mechanical stability. On the basis of results obtained through the modified Becke–Johnson (mBJ) potential approximation method RbNbF 3 and RbScF 3 both have a metallic nature. To show the participation of different states in band structures and DOS calculations are used. Using bandgap energies, various optical characteristics of the mentioned compounds are studied. At low energy, such compounds bear small absorption values. By making a comparison between the reflectivity of these molecules, we can state that at low energies, less than 1.2[Formula: see text]eV RbScF 3 is more transparent, while after that up to 14.0[Formula: see text]eV their transparencies remain the same except in the range 10.0–13.0[Formula: see text]eV where RbScF 3 has greater transparency. Knowing the optical behaviors of RbNbF 3 and RbScF 3 we can say that such compounds will be good for making devices that work in the UV frequency range. In view of our knowledge, on these crystals, this is the first DFT-based study to know the above-stated features.