| Electronic band transformation from indirect gap to direct gap in Si-H compound |
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| 作者姓名： | 丁建宁 王君雄 袁宁一 坎标 陈效双 |
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| 作者单位： | Center for Low-Dimensional Materials, Micro-Nano Devices and System, Jiangsu Polytechnic University, Changzhou 213164, China;Center for Micro/Nano Science and Technology, Jiangsu University, Zhenjiang 212013, China;Key Laboratory of New Energy Source, Cha;Center for Micro/Nano Science and Technology, Jiangsu University, Zhenjiang 212013, China;Center for Low-Dimensional Materials, Micro-Nano Devices and System, Jiangsu Polytechnic University, Changzhou 213164, China;Center for Micro/Nano Science and Technology, Jiangsu University, Zhenjiang 212013, China;Key Laboratory of New Energy Source, Cha;Center for Micro/Nano Science and Technology, Jiangsu University, Zhenjiang 212013, China;National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No. 50775101), the New Century Excellent Talents (Grant No. NCET-04-0515), and 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). |
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| 摘 要： | The electronic band structures of periodic models for Si-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.
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| 关 键 词： | Si-H compounds band structure density functional theory tight-binding calculation |
Electronic band transformation from indirect gap to direct gap in Si—H compound |
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| Ding Jian-Ning,Wang Jun-Xiong,Yuan Ning-Yi,Kan Biao and Chen Xiao-Shuang.Electronic band transformation from indirect gap to direct gap in Si-H compound[J].Chinese Physics B,2010,19(7):77103-077103. |
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| Authors: | Ding Jian-Ning Wang Jun-Xiong Yuan Ning-Yi Kan Biao and Chen Xiao-Shuang |
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| Institution: | Center for Low-Dimensional Materials, Micro-Nano Devices and System, Jiangsu Polytechnic University, Changzhou 213164, China;Center for Micro/Nano Science and Technology, Jiangsu University, Zhenjiang 212013, China;Key Laboratory of New Energy Source, Cha; Center for Micro/Nano Science and Technology, Jiangsu University, Zhenjiang 212013, China; National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China |
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| Abstract: | The electronic band structures of periodic models for Si—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. |
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| Keywords: | Si—H compounds band structure density functional theory tight-binding calculation |
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