| Surface Structure and Electronic Property of InP（001）-（2×1）S Surface： A First-Principles Study |
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| 引用本文： | 李登峰,肖海燕,薛书文,杨莉.Surface Structure and Electronic Property of InP（001）-（2×1）S Surface： A First-Principles Study[J].中国物理快报,2010,27(4):193-195. |
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| 作者姓名： | 李登峰 肖海燕 薛书文 杨莉 |
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| 作者单位： | [1]Department of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065 [2]Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054 |
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| 基金项目： | Supported by the Special Funds of the National Natural Science Foundation of China under Grant No 10947102, the Foundation of Education Committees of Chongqing （No KJ090503）, Doctoral Foundation of Chongqing University of Posts and telecommunications （A2008-64）. |
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| 摘 要： | The surface structure and electronic property of InP（001）-（2 ×1）S surface under S-rich condition are investigated based on first-principles simulations. The analyses of phase transition show that the 3B model is the most stable structure and the S-S dimer is difficult to form. The geometry of the 3B structure agrees well with the experiments. It is also found that the 3B structure has a good passivation with a band gap of about 1.24eV. The results indicate that the 3B structure is the best candidate for the sulfur-rich InP（001）（2 × 1）A phase.
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| 关 键 词： | 表面结构 电子性质 第一原理 InP 表面状况 几何结构 磷化铟 二聚体 |
| 收稿时间： | 2009-10-15 |
Surface Structure and Electronic Property of InP（001）-（2×1）S Surface： A First-Principles Study |
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| LI Deng-Feng,XIAO Hai-Yan,XUE Shu-Wen,YANG Li,ZU Xiao-Tao.Surface Structure and Electronic Property of InP（001）-（2×1）S Surface： A First-Principles Study[J].Chinese Physics Letters,2010,27(4):193-195. |
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| Authors: | LI Deng-Feng XIAO Hai-Yan XUE Shu-Wen YANG Li ZU Xiao-Tao |
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| Affiliation: | Department of Mathematics and Physics, Chongqing Universityof Posts and Telecommunications, Chongqing 400065Department of Applied Physics, University of Electronic Science andTechnology of China, Chengdu 610054 |
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| Abstract: | The surface structure and electronic property of InP(001)-(2×1)S surface under S-rich condition are investigated based on first-principles simulations. The analyses of phase transition show that the 3B model is the most stable structure and the S-S dimer is difficult to form. The geometry of the 3B structure agrees well with the experiments. It is also found that the 3B structure has a good passivation with a band gap of about 1.24eV. The results indicate that the 3B structure is the best candidate for the sulfur-rich InP(001)(2×1)A phase. |
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| Keywords: | 68 35 -p 71 15 Mb 73 20 At 73 61 Ey |
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