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Density-Functional Theory Study of Hydrogen Induced Platelets in Silicon

Published online by Cambridge University Press:  12 July 2011

Liviu Bîlteanu  and
Jean-Paul Crocombette
Liviu Bîlteanu
Affiliation:
Commissariat à l’Energie Atomique et Alternative, 91191 Gif-sur-Yvette Cedex, France. Laboratoire de Physique des Solides UMR 8502, Université Paris Sud 91405 Orsay Cedex, France.
Jean-Paul Crocombette
Affiliation:
Commissariat à l’Energie Atomique et Alternative, 91191 Gif-sur-Yvette Cedex, France.
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Abstract

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.

Keywords

SiHion-implantation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1370: Symposium YY – Computational Semiconductor Materials Science , 2011 , mrss11-1370-yy05-07
Copyright
Copyright © Materials Research Society 2011

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