Unveiling the structural and optoelectronic properties of (P, Bi, Sb)-doped GaAs by first- principles calculations

Abstract

Abstract In this work, we investigate the influence of M substitutions (M = P, Bi, and Sb) on the structural, electronic, and optical properties of gallium arsenide, GaM x As1-x for x = 0 , 0.25 , 0.50 , 0.75 , 1.0 using density functional theory (DFT). We have observed that the cubic symmetry of the semiconductors in conserved, and lattice constants show a linear behavior with dopant concentration, according to Vegard’s law. Specifically, the lattice constants increased for Bi and Sb dopants, whilst decreased for P dopants. Furthermore, the bulk modulus decreased with an increase in M-concentration for all M-doped systems. The energy analysis showed that the P-doped system was the most stable system. In terms of the electronic band structure, all M-doped compounds exhibited a direct electronic band gap. The P-doped system showed a wide band gap, while the Sb-doped systems displayed a narrow band gap, both compared to pristine GaAs. The Bi-doped system showed metallic-like behavior. To gain insights into the linear optical properties of the GaM x As1-x compounds, we calculated the real and imaginary parts of the dielectric function, as well as other optical parameters such as the absorption coefficient, refractive index, extinction coefficient, and reflectivity. The results showed that P doping leads to a blue-shift in the optical absorption coefficient, while Bi and Sb doping lead to a red-shift. These findings provide valuable theoretical insights for the potential application of GaM x As1-x semiconductors in photovoltaics and optoelectronic devices.