title: The electronic and optical properties of quaternary GaAs1-x-y N x Bi y 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-y N x Bi y 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-y N x Bi y 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-y N x Bi y becomes small and remains direct. The calculated optical properties indicate that GaAs1-x-y N x Bi y 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-y N x Bi y alloy can be further controlled by tuning the N and Bi compositions in this alloy. These results suggest promising applications of GaAs1-x-y N x Bi y quaternary alloys in optoelectronic devices.
authors.affiliation: School of Information Science and Engineering, Shandong University, Jinan 250100, China.
authors.forename: Xiaoyang
authors.initials: X
authors.lastname: Ma
authors.affiliation: School of Information Science and Engineering, Shandong University, Jinan 250100, China.
authors.forename: Dechun
authors.initials: D
authors.lastname: Li
authors.affiliation: School of Information Science and Engineering, Shandong University, Jinan 250100, China.
authors.forename: Shengzhi
authors.initials: S
authors.lastname: Zhao
authors.affiliation: School of Information Science and Engineering, Shandong University, Jinan 250100, China.
authors.forename: Guiqiu
authors.initials: G
authors.lastname: Li
authors.affiliation: School of Information Science and Engineering, Shandong University, Jinan 250100, China.
authors.forename: Kejian
authors.initials: K
authors.lastname: Yang
keywords: Electronic structures; First-principles; GaAs1-x-yNxBiy; Hybrid functional; Optical properties