Comprehensive Study on the Structural, Electronic, and Optical Properties of FAGeBr3: A Promising Hybrid Perovskite for Energy Conversion Devices

Perovskites solar cells (PSCs) are regarded as environmentally sustainable alternative due to their easy fabrication process compared to previous methods, enhanced materials for devices, and large power conversion efficiency of up to 23.7%. Hybrid halide perovskite solar cells are thought to be more environmentally friendly than previous methods because of enhanced device materials, high power conversion efficiency, and other factors. In order to improve photovoltaic applications, we use density functional theory (DFT)-based WIEN2k simulation software to examine structural, electrical, as well as optical characteristics of formamidinium FAGeBr3 Hybrid Halide Perovskites. To assess these compounds’ stability, the optimum lattice, bulk modulus, and volume characteristics are computed. Their band gap tunability and semi conducting nature are revealed by their electronic properties, such as band structure. Optical characteristics, including as dielectric functions, absorption coefficients, refractive index, and optical conductivity, have been computed to assess potential in photovoltaic applications. The results of these properties clearly show that this compound shows direct band gap and high value of its absorption coefficient indicates that it is a very good option for photovoltaic uses.