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First principles calculations of hydrogen aggregation in silicon

Lookup NU author(s): Professor Patrick Briddon

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Abstract

We use DFT calculations to investigate the problem of hydrogen aggregation in silicon. We study atomic structures of finite hydrogen aggregates containing four or more hydrogen atoms. Beyond four hydrogen atoms, complexes consisting of Si-H bonds are likely to form, rather than aggregates of H-2 molecules, which are the most stable diatomic hydrogen complex. Our calculations show that the basic structural unit of such complexes is a hydrogenated dislocation loop, which is formed spontaneously by a structural transformation of two H-2(*) complexes. Hydrogen-induced formation of dislocation loops may account for the experiment tal observations of dislocation loops in proton-implanted or hydrogen plasma-treated silicon. We indicate the routes leading from H-2(*) aggregates and hydrogenated dislocation loops to two-dimensional hydrogen-induced platelets. We discuss the effect of hydrogen-catalysed formation of dislocation loops on the plasticity of silicon.


Publication metadata

Author(s): Martsinovich N, Rosa AL, Heggie MI, Briddon PR

Publication type: Book Chapter

Publication status: Published

Book Title: Defects and Diffusion in Semiconductors: An Annual Retrospective VII

Year: 2004

Volume: 230-232

Pages: 81-91

Print publication date: 01/01/2004

Series Title: Defect and Diffusion Forum

Publisher: Trans Tech Publications

Library holdings: Search Newcastle University Library for this item

ISBN: 9783908451044


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