Electronic Structure and Optical Properties of Zinc-Blende InxGa1-xNyAs1-y by a First-Principles Study

Electronic structure and optical properties of the zinc-blende In_xGa_{1 - x}N_yAs_1-y system are calculated from the first-principles. Some relative simulations are performed using CA-PZ form of local density approximation in the framework of density functional theory. The supercell of intrinsic GaAs is calculated and optimized by using different methods, and the LDA-CA-PZ gives the most stable structure. The band gap of In_xGa_{1 - x}As tends to decrease with the increasing In concentration. For the case of In_0.0625Ga_0.9375N_yAs_{1 -y}, the band gap will show slight difference when N concentration is larger than 18.75%. The optical transition of In dopant in GaAs exhibits a red shift, while it is a blue shift for the N dopant in InGaAs. Besides, dielectric function, reflectivity, refractive index and loss function in different doping model of In_xGa_{1 - x}N_yAs_{1 - y} are also discussed.