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

• DOI: 10.1063/5.0207336
• Publication Date: 2024-06-13T13:13:18Z
• Authors: Imtiaz Ahamed Apon; M. D. Ratul Hasan; Istiak Ahmed Ovi; Fatema-Tuz-Zahra
• Keywords: Hydrostatic pressure

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