DFT Study of Bismide Ternary Alloys GaAs۱-xBix: Structural, Electronic, and Optical Properties

Gallium Arsenide Bismide (GaAsBi) is a III-V semiconductor alloy formed by adding bismuth (Bi) to gallium arsenide (GaAs), resulting in a reduced bandgap and improved optoelectronic properties. Its unique characteristics make it a promising material for advanced photodetector applications and high-efficiency solar cells. The structural, electronic, and optical properties of pristine Gallium Arsenide (GaAs) and its alloy GaAs۱-xBix (x = ۰.۲۵, ۰.۵, ۰.۷۵, ۱) compounds were explored using the first principle approach with a full potential linear augmented plane wave (FPLAPW) method as implemented in WIEN۲K code. The structural properties, including lattice constant, volume, and bulk modulus, were assessed after optimization using Murnaghan's equation of state. Electronic properties were determined using two methods such as the generalized gradient approximation in Perdew-Burke-Ernzerhof (PBE) and the modified Becke-Johnson (mBJ) approach for the exchange-correlation potential. Optical parameters including absorption coefficient, reflectivity, conductivity, and others were simulated from a computed dielectric function using the Kramers-Kronig relation.

کلیدواژه ها:

Alloy ، Dopant ، Electronic structure ، Modeling ، Optical properties