First-principles calculations to investigate structural, electronic, mechanical, optical and thermoelectric properties of Sr-based fluoride perovskites SrXF3 (X = Nb, Ti, Zr)

In the present study, we elaborated a group of SrXF3 (i.e., SrNbF3, SrTiF3 and SrZrF3) fluoride materials using the computational approach and calculated their structural, electronic, thermal, mechanical, and optical properties with the help of WIEN2K. Amongst the three presently studied SrNbF3, SrTiF3 and SrZrF3 materials, the material with Nb at the X site showed the least value of energy at the ground state than the SrTiF3 and SrZrF3 materials. Furthermore, the SrNbF3 material also showed superior value of bulk modulus which certifies its extensive opposition to the compressibility amidst the three studied materials. IRelast package is used to find the elastic constants from which mechanical stability and other mechanical parameters are calculated. Analysis of elastic properties reveals that all compounds have ductile nature. Temperature dependent thermoelectric properties such as Seebeck coefficient (S), electronic thermal conductivity (kappa e), and figure of merit (ZT) were calculated with Boltztrap. Our results revealed that among the investigated perovskites, SrTiF3 exhibited ZT similar to 0.19 and suitable for thermoelectric applications at higher temperature. For optoelectronic response, the optical properties of the given compounds were calculated for the photon energy 0-20 eV. The response of the understudy compounds over a wide range of electromagnetic radiations, indicating their potential usage for optoelectronic devices.