Isotropic pressure induced structural, electronic, photocatalytic, elastic and mechanical properties of RbPbF3: GGA-PBE and HSE03 based computational estimation

Abstract

Abstract The main objective of this study is to present a comprehensive computational analysis, with Generalized Gradient Approximations (GGA) and Heyd–Scuseria–Ernzerhof (HSE03) correlation functionals, of the structural, optoelectronic, photocatalytic and elastic properties of Rubidium Lead Fluoride (RbPbF3) under the systematic isotropic pressure range of 0–55 GPa. Under stress a systematic decrease in lattice parameters and band gap (4.869 eV − 1.105 eV) is observed upto 55 GPa. For comprehensive evaluation of band gap, PDOS and EPDOS have also been determined. Photocatalytic properties of RbPbF3 under stress demonstrate the best photocatalytic water-splitting potential, aligning with the band gap estimation. The significant variation in optical parameters is found with a varying stress array from 0–55 GPa. Optically this compound can be utilized as a UV detector because absorption bands are seen in the UV spectrum. The material exhibits mechanical stability, and ductile behavior, with ionic and covalent bonding. The anisotropic nature is observed in our estimated results.