| As钝化Si(211)表面上Cd、Te原子行为的第一性原理研究 |
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| 引用本文： | 黄 燕,周孝好,孙立忠,段 鹤,陈效双,陆.As钝化Si(211)表面上Cd、Te原子行为的第一性原理研究[J].激光与红外,2005,35(11):864-866. |
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| 作者姓名： | 黄 燕 周孝好 孙立忠 段 鹤 陈效双 陆 |
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| 作者单位： | 中国科学院上海技术物理研究所红外物理实验室,上海,200083 |
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| 基金项目： | 中国科学院“百人计划”基金(No.200112)，国家自然科学基金重点项目(No.10234040)，国家自然科学基金项目(No.60476040,60221502)，上海市科学技术委员会重点基金(No.02DJ14066)，上海市信息化专项资金项目(No.2003F012)，国家重点基础研究发展规划项目(No.2001CB610407)资助 |
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| 摘 要： | 文章采用基于密度泛函理论的CASTEP计算软件模拟了单个及多个As原子在Si(211)重构表面上的吸附、置换行为,通过系统地计算各种可能的吸附、置换构型,并进一步分
析能量、键长等性质,对As在Si (211)表面的钝化机理进行了初步探讨。同时,对Te、Cd在As钝化前后Si (211)表面上的吸附行为也进行了研究。计算结果表明,单个Cd或Te原子都可以稳定地吸附在清洁表面,但在As钝化表面,难以在钝化区域吸附生长。
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| 关 键 词： | 碲镉汞 高密勒指数表面 钝化 吸附 置换 |
| 文章编号： | 1001-5078（2005）11-0864-03 |
| 收稿时间： | 2005-08-26 |
| 修稿时间： | 2005-08-26 |
First Principle Studies on Behaviors of Cd and Te Atoms on Clean and As-passivated Si(211) Surface |
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| HUANG Yan,ZHOU Xiao-hao,SUN Li-zhong,DUAN He,CHEN Xiao-shuang,LU Wei.First Principle Studies on Behaviors of Cd and Te Atoms on Clean and As-passivated Si(211) Surface[J].Laser & Infrared,2005,35(11):864-866. |
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| Authors: | HUANG Yan ZHOU Xiao-hao SUN Li-zhong DUAN He CHEN Xiao-shuang LU Wei |
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| Affiliation: | National lab for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China |
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| Abstract: | The adsorption and rep lacement behaviors of arsenic on the reconstructed Si (211) surface have been simu-lated by the CASTEP software. By calculating several possible structures as well as analyzing the energies and bond lengths,We have investigated the passivation mechanisms of the arsenic on the si surface. ThenWe have studied the adsorption behaviors of. tellurium and cadmium on the clean and As-passivated Si ( 211) surface. The simulation results obtained in current study show that single Cd or Te atom can be adsorbed on the clean Si (211) stably, but they are hard to be adsorbed on the passivated area of the As2passivated Si (211) surface. |
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| Keywords: | MCT high-Miller-index surface passivation adsorption replacement |
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