Tuning the optoelectronic, mechanical, and thermodynamic properties of lead-free Mg3NF3 perovskite with tunable strain through DFT study

Abstract

Inorganic halide perovskite solar cells have been an enormous breakthrough in the solar energy industry because of their low production costs, high efficiency, and practicality. Structural, electrical, mechanical, and optical traits of ${\text{Mg}}_{3}N{F}_3$ cubic halide perovskites subjected to strain are investigated in this study using first-principle calculation. As a consequence of strain, the electrical energy band gap widens, forcing more electrons to transition from the valence band (VB) to the conduction band (CB) and the visible to the ultraviolet segments of the spectrum. Based on the electrical band structures, the semiconductor substances ${\text{Mg}}_{3}N{F}_3$ molecules have a direct bandgap of 2.98 eV at the location of Γ(gamma). In consideration of the quantum effect of spin-orbital coupling (SOC), the bandgap of the ${\text{Mg}}_{3}N{F}_3$ perovskite is 3.24 eV, correspondingly. Optical features such as dielectric functions, reflectivity, photon absorptions, and loss functions have all been investigated. Some of the predicted factors include elastic constants, Poisson's ratio, Pugh's ratio, and bulk modulus. Studies of this material's elastic attributes reveal that it is anisotropic, ductile, and mechanically stable. The results reveal that when the compressive strain increases, the dielectric constant maxima of ${\text{Mg}}_{3}N{F}_3$ move towards higher photon energy levels. In contrast, when tensile, they engage in red shifting, a transition to lower photon energy levels. The combined effect of these features makes ${\text{Mg}}_{3}N{F}_3$ perovskites a fantastic option for solar power optimization equipment and gadgets that use semiconductors.