New traps for H0 in p-type Si

L. Korpàs, J. W. Corbett, S. K. Estreicher

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


The equilibrium geometries, electronic structures, and relative stabilities of a variety of traps for interstitial H0 in boron-doped and intrinsic Si have been obtained near the ab initio Hartree-Fock level. The calculations are done in clusters containing up to 48 host atoms. The 13 configurations considered are (a) nine configurations of a complex with substitutional boron and two hydrogen interstitials, (b) a {B,H} pair and a separate bond-centered hydrogen (H*), (c) the H2* configuration, the H2 molecule, and two isolated H*'s. It is shown for the first time that the lowest-energy configuration is one of the {B,H,H} complexes. Without boron, H2* is energetically preferred over H2.

Original languageEnglish
Pages (from-to)121-125
Number of pages5
JournalSuperlattices and Microstructures
Issue number1
StatePublished - 1991


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