First-principles study on electronic structure and optical properties of N-doped P-type β-Ga_2O_3

查看全文 作　　者：ZHANG LiYing YAN JinLiang ZHANG YiJun LI Ting DING [1]XingWei

机构地区：[1]School of Physics, Ludong University, Yantai 264025, China

出　　处：《Science China(Physics,Mechanics & Astronomy)》索引2012年第55卷第1期,共6页

基　　金：supported by the National Natural Science Foundation of China (Grant No. 10974077);the Natural Science Foundation of Shandong Province, China (Grant No. 2009ZRB01702);the Project of Shandong Province Higher Educational Science and Technology Program (Grant No. J10LA08) 摘　　要：The band structure, density of states, electron density difference and optical properties of intrinsic β-Ga2O3 and N-doped β-Ga2O3 were calculated using first-principles based on density functional theory. After N doping, the band gap decreases, shallow acceptor impurity levels are introduced over the top of the valence band and the absorption band edge is slightly red-shifted compared to that of the intrinsic one. The anisotropic optical properties are investigated by means of the complex dielectric function, which are explained by the selection rule of the band-to-band transitions. All calculation results indicate that N-doping is a very promising method to get P-type β-Ga2O3. 关键词：光学性质电子结构 N掺杂第一原理 P型氧化镓密度泛函理论计算结果

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First-principles study on electronic structure and optical properties of N-doped P-type β-Ga_2O_3

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