The electronic band structures and band gap bowing parameters of In_xGa_（1-x）N are studied by the firstprinciples method based on the density functional theory. Calculations by employing both the Heyd-ScuseriaErnzer...The electronic band structures and band gap bowing parameters of In_xGa_（1-x）N are studied by the firstprinciples method based on the density functional theory. Calculations by employing both the Heyd-ScuseriaErnzerh of hybrid functional（HSE06） and the Perdew-Burke-Ernzerhof（PBE） one are performed. We found that the theoretical band gap bowing parameter is dependent significantly on the calculation method, especially on the exchange-correlation functional employed in the DFT calculations. The band gap of In_xGa_（1-x）N alloy decreases considerably when the In constituent x increases. It is the interactions of s–s and p–p orbitals between anions and cations that play significant roles in formatting the band gaps bowing. In general, the HSE06 hybrid functional could provide a good alternative to the PBE functional in calculating the band gap bowing parameters.展开更多
Using the first-principles band-structure method and a special quasirandom structure(SQS) approach,we have systematically calculated the alloy bowing coefficients and the nature band offsets of SnxZn1-x Te alloys.We s...Using the first-principles band-structure method and a special quasirandom structure(SQS) approach,we have systematically calculated the alloy bowing coefficients and the nature band offsets of SnxZn1-x Te alloys.We show that the bowing coefficients and band gaps of these alloys are sensitively composition dependent.Due to wave functions full overlapping and delocalization of the Sn outermost p orbits and Zn s orbits,the coupling between these states is very strong,resulting in a significant downshift of conduction band edge with the increase of the Sn concentration x,While the valence band edge keeps almost unchanged compared with that of the binary ZnTe,thus improving the possibility for ambipolar-doping.展开更多
基金Project supported by the National Natural Science Foundation of China(Nos.11204257,21233004)the China Postdoctoral Science Foundation(No.2012M511447)
文摘The electronic band structures and band gap bowing parameters of In_xGa_（1-x）N are studied by the firstprinciples method based on the density functional theory. Calculations by employing both the Heyd-ScuseriaErnzerh of hybrid functional（HSE06） and the Perdew-Burke-Ernzerhof（PBE） one are performed. We found that the theoretical band gap bowing parameter is dependent significantly on the calculation method, especially on the exchange-correlation functional employed in the DFT calculations. The band gap of In_xGa_（1-x）N alloy decreases considerably when the In constituent x increases. It is the interactions of s–s and p–p orbitals between anions and cations that play significant roles in formatting the band gaps bowing. In general, the HSE06 hybrid functional could provide a good alternative to the PBE functional in calculating the band gap bowing parameters.
基金Supported by the National Basic Research Program of China under Grant No. 2011CB606405the Hunan Provincial Natural Science Foundation of China under Grant No. 11JJ4002the Fundamental Research Funds for the Central Universities
文摘Using the first-principles band-structure method and a special quasirandom structure(SQS) approach,we have systematically calculated the alloy bowing coefficients and the nature band offsets of SnxZn1-x Te alloys.We show that the bowing coefficients and band gaps of these alloys are sensitively composition dependent.Due to wave functions full overlapping and delocalization of the Sn outermost p orbits and Zn s orbits,the coupling between these states is very strong,resulting in a significant downshift of conduction band edge with the increase of the Sn concentration x,While the valence band edge keeps almost unchanged compared with that of the binary ZnTe,thus improving the possibility for ambipolar-doping.
