Interstitial O in Si and its interactions with H

Stefan K. Estreicher

Research output: Contribution to journalArticlepeer-review

78 Scopus citations


Interactions between interstitial H and interstitial O in crystalline silicon have been studied at the approximate ab initio (parameter-free) Hartree-Fock level in three clusters containing 5, 26, and 35 host atoms, respectively. The key results are (1) no configurations with significant O-H bonding are energetically favorable and (2) the activation energy for diffusion of interstitial O is considerably lower when H is present than when it is not. It is estimated that H enhances the diffusivity of interstitial O by several orders of magnitude. The results provide insights into the interpretation of the recently observed enhancement by atomic hydrogen of the rate of formation of thermal donors in silicon.

Original languageEnglish
Pages (from-to)9886-9891
Number of pages6
JournalPhysical Review B
Issue number14
StatePublished - 1990


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