摘要
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.
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
Project supported by the National Natural Science Foundation of China(Nos.11204257,21233004)
the China Postdoctoral Science Foundation(No.2012M511447)
