Pressure-driven semiconducting to metallic transition in francium tin trihalides perovskite with improved optoelectronic performance: A DFT study

Abstract

The objective of our study was to analyze the mechanical, magnetic, elastic, electrical, and optical characteristics of the halide-based perovskite FrSnX3 (X = Cl, Br, and I) at hydrostatic pressures ranging from 0 to 6 GPa. We conducted this analysis using first-principles calculations based on density functional theory. The thermodynamic and mechanical stability of the complex FrSnX3 (X = Cl, Br, and I) were calculated based on its formation enthalpy and elastic constant characteristics. The compound was found to be ductile and stable. FrSnCl3, FrSnBr3, and FrSnI3 are all classified as semiconductors according to band calculations. Their respective bandgaps are 1.046, 0.675, and 0.485 eV, respectively. These values remain constant when hydrostatic pressure is not applied. The bandgap and density of states of the three halides were examined to observe their variations with increasing induced pressure. The bandgaps of FrSnCl3, FrSnBr3, and FrSnI3 were measured to be 0 eV at pressures of 6, 4, and 2 GPa, respectively. In addition, a comprehensive study was conducted on the optical properties of cubic perovskites FrSnX3 (X = Cl, Br, and I) under different hydrostatic pressures ranging from 0 to 6 GPa. The investigation focused on analyzing the optical absorption, reflectivity, and refractive index, as well as the imaginary and real components of the dielectric functions. Under high pressure, the compound exhibited higher absorption capabilities for all compounds within the 10–13 eV range, transforming into a conductor. This property makes it well-suited for utilization in the UV spectrum. Chlorine exhibits the greatest absorption among all chemicals, whereas iodine demonstrates the least absorption. The reflectance values of all compounds range from 12% to 16% and increase with increasing pressure. At the energy level of zero, the refractive index’s real component ranges from 1.25 to 1.7, and it increases with increasing pressure. Chlorine has a relatively low refractive index compared to iodine. Bromine has the most pronounced variance. The dielectric characteristics typically vary from 4.5 to 7.5 F/m. As pressure increases, the charge storage capacities of all compounds increase. However, among these compounds, iodine has the highest capacity, while chlorine (Cl) has the lowest. The hydrostatic pressure applied to the structure FrSnX3 (X = Cl, Br, and I) causes it to become harder and more ductile. This is evident from the increasing values of the bulk, Young’s, and shear modulus, as well as the elastic constants (C11 and C12). We optimized the band structure and density of states by aligning the electrons in a co-linear location and assessed the magnetic properties. The diamagnetic characteristic of the FrSnX3 compound (where X = Cl, Br, and I) remained unchanged when subjected to increasing pressure. The results indicate that the perovskite material has exceptional absorption properties, indicating a change in its behavior from a transistor to a metal. The numerical findings highlight the potential applications of this material in photovoltaic cells, ultraviolet light absorbers, and optoelectronic devices.