Study of Mechanical, Electronic and Optical Characteristics for AuBiF₃ Material

In this study, we present an ab initio theoretical study of the mechanical, electronic, and optical properties of AuBiF₃ using ultrasoft pseudopotentials within the framework of density functional theory (DFT). Our investigation shows the formation energy is negative, which indicates that the material is stable thermodynamically. The elastic properties show that the studied perovskite satisfies the Born stability criteria, confirming its mechanical stability. Additionally, the Pugh ratio (B/G) exceeds 1.75, indicating that the material exhibits ductility. The electronic band gap indicates that this material is a semiconductor with a direct M-M band gap of 1.51 eV, as determined using the HSE06 functional, making it suitable for solar energy applications. An examination of the optical properties shows that the absorption coefficient exhibits significant absorption in the visible range, on the order of 10⁴ cm?¹, along with strong ultraviolet absorption, also on the order of 10⁴ cm?¹. Our findings suggest that the investigated material possesses notable characteristics, making it promising for solar cell applications and other optoelectronic devices.

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