| Theoretical Studies on the Si（001）-SiO2 Interface Structure |
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| 引用本文： | ZHOU Ming-Xiua② YANG Chuna DENG Xiao-Yana YU Wei-Feib LI Jin-Shanb a.Theoretical Studies on the Si（001）-SiO2 Interface Structure[J].结构化学,2006,25(6):647-652. |
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| 作者姓名： | ZHOU Ming-Xiua② YANG Chuna DENG Xiao-Yana YU Wei-Feib LI Jin-Shanb a |
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| 作者单位： | ZHOU Ming-Xiua② YANG Chuna DENG Xiao-Yana YU Wei-Feib LI Jin-Shanb a (Key Laboratory of Computer Software，Sichuan Normal University，Chengdu，Sichuan 610068，China) b (China Academy of Engineering Physics，Mianyang，Sichuan 621000，China) |
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| 基金项目： | 国家研究发展基金;四川省科技厅资助项目 |
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| 摘 要： | 1 INTRODUCTION Silicon and its alloy have been widely applied in such fields as electronic industry, high-temperature structural ceramics, etc. In addition, the researches on silicon and its relevant materials greatly promote the rapid development of modern optics and infor- mation technology. Therefore, more and more at- tention is focused on the structure of silicon, oxide of silicon and the interfaces between silicon and metal or nonmetal. As an ideal passive film on the Si surface, S…
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| 关 键 词： | Si/SiO2 硅 氧化硅 表面结构 DFT |
Theoretical Studies on the Si(001)-SiO2 Interface Structure |
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| ZHOU Ming-Xiu,YANG Chun,DENG Xiao-Yan,YU Wei-Fei,LI Jin-Shan.Theoretical Studies on the Si(001)-SiO2 Interface Structure[J].Chinese Journal of Structural Chemistry,2006,25(6):647-652. |
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| Authors: | ZHOU Ming-Xiu YANG Chun DENG Xiao-Yan YU Wei-Fei LI Jin-Shan |
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| Affiliation: | 1. Key Laboratory of Computer Software, Sichuan Normal University, Chengdu, Sichuan 610068, China
2. China Academy of Engineering Physics, Mianyang, Sichuan 621000, China |
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| Abstract: | Novel models (2×1) of Si(001)-SiO2 interface structure have been established. The method of the first-principle General Gradient Approximation (GGA) is employed to structurally optimize the established theoretical models under the K-point space of periodic boundary condition. The structures after optimization have been analyzed, and the results show that the interfaces present in disordered state and both Si-O-Si and Si=O structures exist. Meanwhile, the bonding of surface structure is analyzed via the graphics of electron localization function(ELF). |
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| Keywords: | Si/SiO2 DFT interface structure |
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