论文部分内容阅读
Electronic structure and optical properties of the zinc-blende In_xGa_(1-x)N_yAs_(1-y) system are calculated fromthe first-principles.Some relative simulations arc performed using CA-PZ form of local density approximation in theframework of density functional theory.The supercell of intrinsic GaAs is calculated and optimized by using differentmethods,and the LDA-CA-PZ gives the most stable structure.The band gap of In_xGa_(1-x)As tends to decrease with theincreasing In concentration.For the case of Ino.0625 Ga_0.9375N_yAs_(1-y),the band gap will show slight difference when Nconcentration is larger than 18.75%.The optical transition of In dopant in GaAs exhibits a red shift,while it is a blueshift for the N dopant in InGaAs.Besides,dielectric function,reflectivity,refractive index and loss function in differentdoping model of In_xGa_(1-x)N_yAs_(1-y) are also discussed.
Electronic structure and optical properties of the zinc-blende In_xGa_ (1-x) N_yAs_ (1-y) system are calculated from the first-principles. Home relative simulations arc 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 increment In concentration. For the case of The band gap will show slight difference when Nconcentration is larger than 18.75%. The optical transition of In dopant in GaAs exhibits a red shift, while it is a blueshift for the N dopant in. Ino.0625 Ga_0.9375N_yAs_ (1-y) 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.