硅中氢致等离子体的密度泛函理论研究
Density-Functional Theory Study of Hydrogen Induced Platelets (HIPs) in Silicon
摘要：
在这篇文章中，我们提出的密度泛函理论（DFT）的计算结果的血小板作为模拟的无限平面排列的氢原子和空位在（100）平面的硅。通过观察松弛的片状结构，并将它们的能量与溶解在硅中的氢分子的能量进行比较，我们能够证明几个特征。插入在Si-Si键中间的氢原子的平面排列被证明是不稳定的，并且Si键必须被破坏以使片晶稳定。在（100）平面中，最稳定的构型是具有两个Si-H键的构型（所谓的SiH 2结构）。有可能产生SiH 3结构，其比溶解在Si块体中的氢更稳定但小于SiH 2结构，但在实验中有时观察到的SiH 1或SiH 4证明是不稳定的。
英文摘要：
In this contribution we present the results of Density-Functional Theory (DFT) calculations of platelets as modelled by infinite planar arrangements of hydrogen atoms and vacancies in (100) planes of silicon. From the observation of the relaxed platelet structures and the comparison of their energy with the one of hydrogen molecules dissolved in silicon we were able to evidence several features. A planar arrangement of hydrogen atoms inserted in the middle of Si-Si bonds proves unstable and Si bonds must be broken for the platelet to be stable. In the (100) plane the most stable configuration is the one with two Si-H bonds (a so-called SiH2 structure). It is possible to generate SiH3 structures which are more stable than hydrogen dissolved in Si bulk but less than SiH2 structures but SiH1 or SiH4 sometimes observed in experiments prove unstable.
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