Band gap bowing and crossing of B_xGa_(1-x)N alloy investigated by hybrid functional method  

作　　者：蒋家平 盖艳琴 唐刚 

机构地区：[1]School of Electric Power Engineering,China University of Mining&Technology,Xuzhou 221116,China [2]Department of Physics,School of Sciences,China University of Mining and Technology,Xuzhou 221008,China

出　　处：《Journal of Semiconductors》2016年第2期33-38,共6页半导体学报（英文版）

基　　金：supported by the Fundamental Research Funds for the Central Universities(No.2010LKWL03);the Special Fund for Theoretical Physics(No.11047130);the National Natural Science Foundation of China(No.11104345)

摘　　要：The electronic properties of zinc-blende BxGal-xN alloys are comparatively investigated by employ- ing both the Perdewe-Burkee-Ernzerhof generalized-gradient approximation （PBE-GGA） and the Heyd-Scuseria- Ernzerhof screened hybrid functional methods （HSE06）. HSE06 reproduced much closer ground-state properties to experiments. Large and composition-dependent bowing parameters br for the direct band gaps were obtained from both PBE and HSE06. The crossover composition where alloy switches from direct to indirect was predicted to occur at very similar x from PBE and HSE06. We can obtain direct gap BxGal-xN with a gap value much larger than that of GaN by alloying x 〈 0.557 boron into GaN.The electronic properties of zinc-blende BxGal-xN alloys are comparatively investigated by employ- ing both the Perdewe-Burkee-Ernzerhof generalized-gradient approximation （PBE-GGA） and the Heyd-Scuseria- Ernzerhof screened hybrid functional methods （HSE06）. HSE06 reproduced much closer ground-state properties to experiments. Large and composition-dependent bowing parameters br for the direct band gaps were obtained from both PBE and HSE06. The crossover composition where alloy switches from direct to indirect was predicted to occur at very similar x from PBE and HSE06. We can obtain direct gap BxGal-xN with a gap value much larger than that of GaN by alloying x 〈 0.557 boron into GaN.

关 键 词：disordered system BxGal-xN electronic structure hybrid functional theory 

分 类 号：TN304.2[电子电信—物理电子学]