First-Principles Study of Hydrogen Incorporation in Multivacancy in Silicon
First-Principles Study of Hydrogen Incorporation in Multivacancy in Silicon
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DOI：
10.1143/jpsj.70.1627
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发表时间：
2001-06
影响因子：
1.7
通讯作者：
T. Akiyama;A. Oshiyama
中科院分区：
文献类型：
--
作者：
T. Akiyama;A. Oshiyama
我们报道了第一性原理总能量计算，揭示了硅中多空位的微观结构及其氢掺入的可能性。我们发现，六空位V6和去空位V10是稳定的，并且多空位能够含有氢原子取决于其化学势。我们还发现，在H修饰的多空位中有一个H2分子被捕获。捕获的H2分子和Si-H键都显示出特殊的振动光谱。根据目前的理论结果对最近的实验数据进行了解释。
We report first-principles total-energy calculations which reveal microscopic structures of multivacancies in Si and their feasibility of hydrogen incorporation. We find that the hexavacancy V 6 and the decavacancy V 10 are stable, and that the multivacancies are capable of containing hydrogen atoms depending on its chemical potential. We also find that an H 2 molecule is trapped in the H-decorated multivacancy. The trapped H 2 molecule as well as the Si–H bonds exhibit peculiar vibration spectra. Recent experimental data is interpreted on the basis of the present theoretical results.