Hybrid functional calculations on the band gap bowing parameters of In_xGa_(1-x)N  

作　　者：林妹 许以栩 张建华 吴顺情 朱梓忠 

机构地区：[1]Department of Physics and Institute of Theoretical Physics and Astrophysics,Xiamen University,Xiamen 361005,China [2]Institute of Electromagnetics and Acoustics,Department of"Electronic Science,Xiamen University,Xiamen 361005,China [3]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry,Xiamen University,Xiamen 361005,China

出　　处：《Journal of Semiconductors》2016年第4期12-16,共5页半导体学报（英文版）

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

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.

关 键 词：In_xGa_（1-x）N bowing parameters HSE06 functional PBE functional 

分 类 号：TG111[金属学及工艺—物理冶金]