First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF₃ (X = Ru, Os)

Abstract

The need for new and better semiconductor materials for use in renewable energy devices motivates us to study KRuF3 and KOsF3 fluoride materials. In the present work, we computationally studied these materials and elaborate their varied properties comprehensively with the assistance of density functional theory-based techniques. To find the structural stability of these under-consideration materials, we employed the Birch–Murnaghan fit, while their electronic characteristics were determined with the usage of modified potential of Becke–Johnson. During the study, it became evident from the band-structure results of the KRuF3 and KOsF3 materials that both present an indirect semiconductor nature having the band gap values of 2.1 and 1.7 eV, respectively. For both the studied materials, the three essential elastic constants were determined first, which were further used to evaluate all the mechanical parameters of the studied materials. From the calculated values of Pugh’s ratio and Poisson’s ratio for the KRuF3 and KOsF3 materials, both were verified to procure the nature of ductility. During the study, we concluded from the results of absorption coefficient and optical conduction in the UV energy range that both the studied materials proved their ability for utilization in the numerous future optoelectronic devices.