Electronic Structure and Optical Properties of Zinc-Blende In_xGa_1-xN_yAs_1-y by a First-Principles Study

【摘要】 <正> Electronic structure and optical properties of the zinc-blende In_xGa_1-xN_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-xAs tends to decrease with theincreasing In concentration.For the case of Ino.0625 Ga₀.9375N_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-xN_yAs_1-y are also discussed.更多还原

【Abstract】 Electronic structure and optical properties of the zinc-blende In_xGa_1-xN_yAs_1-y system are calculated from the first-principles.Some 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-xAs tends to decrease with the increasing In concentration.For the case of Ino.0625 Ga₀.9375N_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-xN_yAs_1-y are also discussed.更多还原