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

作     者：ZHANG LiYing YAN JinLiang ZHANG YiJun LI Ting DING XingWei 

作者机构：School of Physics Ludong University Yantai 264025 China 

出 版 物：《Science China(Physics,Mechanics & Astronomy)》 (中国科学：物理学、力学、天文学（英文版）)

年 卷 期：2012年第55卷第1期

页      面：19-24页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 0803[工学-光学工程] 070301[理学-无机化学] 

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) 

主　　题：P-type β-Ga2O3 N-doped β-Ga2O3 first-principles electronic structure optical properties 

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.