Hydrogen-defect interactions in Si

S. K. Estreicher, J. L. Hastings, P. A. Feeders

Research output: Contribution to journalConference articlepeer-review

23 Scopus citations


The interactions between hydrogen and intrinsic defects in silicon are studied using ab-initio (tight-binding) molecular-dynamics simulations in supercells and ab-initio Hartree-Fock in clusters. The configurations, electronic structures, and binding energies of H bound to small vacancy aggregates are calculated. The vacancy (V) and the self-interstitial (I) - both rapid diffusers in Si - efficiently dissociate interstitial H2 molecules. At low temperatures, this results in the formation of {V, H, H} or {I, H, H} complexes. At high temperatures, one or both H's may be released as interstitials. Preliminary calculations show that H*2 result from the reaction {I, H, H}+V→H*2.

Original languageEnglish
Pages (from-to)31-35
Number of pages5
JournalMaterials Science and Engineering B: Solid-State Materials for Advanced Technology
Issue number1
StatePublished - Feb 12 1999


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