Density-Functional Theory Study of Hydrogen Induced Platelets (HIPs) in Silicon

Details Density-Functional Theory Study of Hydrogen Induced Platelets (HIPs) in Silicon Density-Functional Theory Study of Hydrogen Induced Platelets (HIPs) in Silicon

2011-11-28

arxiv.org/abs/1111.6459v1

Physics

Condensed Matter

Materials Science

6 pages, 3 figures; MRS Proceedings, 1370, 2011

Scientific paper

10.1557/opl.2011.1102

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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