Electronic band transformation from indirect gap to direct gap in Si-H compound  

作　　者：丁建宁 王君雄 袁宁一 坎标 陈效双 

机构地区：[1]Center for Low-Dimensional Materials,Micro-Nano Devices and System,Jiangsu Polytechnic University [2]Center for Micro/Nano Science and Technology,Jiangsu University [3]Key Laboratory of New Energy Source [4]National Laboratory of Infrared Physics,Shanghai Institute for Technical Physics,Chinese Academy of Sciences

出　　处：《Chinese Physics B》2010年第7期491-496,共6页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant No. 50775101);the New Century Excellent Talents (Grant No. NCET-04-0515);the Jiangsu Provincial Science and Technology Supporting Project,China (Grant No. BE2008030);Qing Lan Project (2008-04);Jiangsu University Natural Science Foundation of China (Grant No. 07KJB430023)

摘　　要：The electronic band structures of periodic models for S^H compounds are investigated by the density functional theory. Our results show that the Si H compound changes from indirect-gap semiconductor to direct-gap semiconductor with the increase of H content. The density of states, the partial density of states and the atomic charge population are examined in detail to explore the origin of this phenomenon. It is found that the Si-Si bonds are affected by H atoms, which results in the electronic band transformation from indirect gap to direct gap. This is confirmed by the nearest neighbour semi-empirical tight-binding （TB） theory.The electronic band structures of periodic models for S^H compounds are investigated by the density functional theory. Our results show that the Si H compound changes from indirect-gap semiconductor to direct-gap semiconductor with the increase of H content. The density of states, the partial density of states and the atomic charge population are examined in detail to explore the origin of this phenomenon. It is found that the Si-Si bonds are affected by H atoms, which results in the electronic band transformation from indirect gap to direct gap. This is confirmed by the nearest neighbour semi-empirical tight-binding （TB） theory.

关 键 词：Si-H compounds band structure density functional theory tight-binding calculation 

分 类 号：O471[理学—半导体物理]