Migration, incorporation, and passivation reactions of molecular hydrogen at the Si ‐ Si O 2 interface
Migration, incorporation, and passivation reactions of molecular hydrogen at the Si ‐ Si O 2 interface
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Si - Si O 2 界面氢分子的迁移、结合和钝化反应
DOI：
10.1103/physrevb.70.245320
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发表时间：
2004
影响因子：
3.7
通讯作者：
S. Pantelides
中科院分区：
文献类型：
--
作者：
L. Tsetseris;S. Pantelides
我们使用第一性原理计算来解决涉及 (100) Si-SiO2 界面上分子氢的主要步骤，重点是获得相关的反应和迁移势垒。我们表明，在环境钝化过程中，氢分子被有效地阻止进入硅。相反，它沿着界面迁移，在那里它可以钝化中心。或者，在高温下，它可以通过 Si-Si 键的断裂来降解界面。计算出的障碍与实验值一致，并对先前的理论研究提供了批判性的评估。
We use first-principles calculations to address the main steps involving molecular hydrogen at the (100) Si‐SiO2 interface, with an emphasis on obtaining the relevant reaction and migration barriers. We show that during passivation in anambient, molecular hydrogen is effectively prohibited to enter Si. Instead, it migrates along the interface, where it can passivatecenters. Alternatively, at elevated temperatures, it can degrade the interface by cleavage of Si‐Si bonds. The calculated barriers are in agreement with experimental values, and offer a critical assessment of previous theoretical studies.