用原子氧氧化Si(100) 的被动和活性氧化:对可能的反应机制的理论研究
Cheol Ho Choi1, Da-Jiang Liu, J W Evans
1Department of Chemistry, College of Natural Sciences, Kyungpook National University, Taegu 702-701, South Korea.
Journal of the American Chemical Society
|July 18, 2002
概括
这项研究揭示了在被原子氧氧化时的稳定表面结构. 它还确定了两个具有一致的脱吸屏障的初级蚀刻机制,解释了实验变异.
科学领域:
- 表面科学是一门学科.
- 量子力学就是量子力学.
- 材料化学 材料化学
背景情况:
- 氧化对于半导体制造至关重要.
- 了解反应通路是控制薄膜生长和蚀刻的关键.
研究的目的:
- 阐明 (Si) 表面被原子氧氧化反应的反应机制.
- 为了研究被动和活性氧化途径.
主要方法:
- 高层次的量子力学 (QM) 计算.
- 混合QM/分子力学 (MM) 模拟.
- 对表面产品稳定性和反应障碍的分析.
主要成果:
- 确定了三个稳定的初始表面产物:背链,在二元体上和二元体桥梁结构.
- 发现了两个主要的SiO脱吸通道 (第一和氧第一),计算屏障为89.8kcal/mol.
- 发现了具有较低屏障的二次蚀刻通道,解释了实验变化.
结论:
- 鉴定的结构和机制为Si氧化提供了基本的见解.
- 计算的障碍与实验数据保持一致,验证了理论方法.
- 了解各种蚀刻通道对于优化半导体加工至关重要.
相关概念视频
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Oxidation-Reduction Reactions
Oxidation–Reduction Reactions
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The process of oxidation in a chemical reaction is observed in any of the three forms:
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