The electronic and optical properties of quaternary GaAs1-x-yNxBiy alloy lattice-matched to GaAs: a first-principles study

Abstract

First-principles calculations based on density functional theory have been performed for the quaternary GaAs1-x-yNxBiy alloy lattice-matched to GaAs. Using the state-of-the-art computational method with the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional, electronic, and optical properties were obtained, including band structures, density of states (DOSs), dielectric function, absorption coefficient, refractive index, energy loss function, and reflectivity. It is found that the lattice constant of GaAs1-x-yNxBiy alloy with y/x =1.718 can match to GaAs. With the incorporation of N and Bi into GaAs, the band gap of GaAs1-x-yNxBiy becomes small and remains direct. The calculated optical properties indicate that GaAs1-x-yNxBiy has higher optical efficiency as it has less energy loss than GaAs. In addition, it is also found that the electronic and optical properties of GaAs1-x-yNxBiy alloy can be further controlled by tuning the N and Bi compositions in this alloy. These results suggest promising applications of GaAs1-x-yNxBiy quaternary alloys in optoelectronic devices.