Probing the physical properties for prospective high energy applications of QMnF3 (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory

Abstract

We use WIEN2K to conduct density functional theory computations to explore the structural, thermodynamic, optoelectronic, and mechanical properties of fluoroperovskites QMnF₃ (Q = Ga, In). The application of the Birch–Murnaghan equation to the energy versus volume, formation energy, and tolerance factor confirms the structural stability of these two QMnF₃ (Q = Ga, In) materials. The thermodynamic stability of the compounds is confirmed by the results of the phonon calculation, while the mechanical stability is confirmed from the values of the elastic constants. GaMnF₃ demonstrates a high capacity to withstand both compressive and shear stresses. A lower bulk modulus is responsible for the weaker ability of InMnF₃ to endure changes in volume. Compared to GaMnF₃, InMnF₃ possesses rigidity having greater shear modulus, indicating greater resistance to changes in shape. However, both compounds are characterized as mechanically brittle, anisotropic, and ductile. The band structure that was determined indicates that both GaMnF₃ and InMnF₃ exhibit a metallic character. The density of states analysis further supports the metallic nature of GaMnF₃ and InMnF₃. In GaMnF₃, the “Mn” and “F” atoms in the valence band significantly participate in the total density of states, whereas in InMnF₃, both “Mn” and “F” atoms also dominate the total density of states. The values of ε₁(0) computed for GaMnF₃ and InMnF₃ are positive i.e. > 0, and agree with Penn's model. We calculate the optical properties for both GaMnF₃ and InMnF₃ and the potential of these materials of interest for applications in optoelectronic gadgets including light-emitting diodes is attributed to their absorption in the ultraviolet-visible zone. We believe that this work may provide comprehensive insight, encouraging further exploration of experimental studies.