Ab-initio Hartree-Fock calculations of the relative stability of tetrahedral interstitial (HT) and bond-centered interstitial (H*) hydrogen in c-C, Si, Ge, and α-Sn reveal that H* is more stable than HT in c-C and Si but less stable than HT in Ge and α-Sn. This change in relative stability affects the amount of H+ present, since H+ is a bond-centered species. This in turn affects the penetration kinetics of H into bulk Si vs. Ge under plasma exposure conditions and the ability of H to passivate shallow dopants. Significant differences in both properties have been reported. Ourresults are also consistent with the differences in muon kinetics between Si and Ge observed by μSR. We also calculate the relative stability of hydrogen dimers (H2T molecule and the H2* complex) in the same hosts.
|Number of pages||6|
|Journal||Materials Science Forum|
|Issue number||pt 2|
|State||Published - 1994|
|Event||Proceedings of the 17th International Conference on Defects in Semiconductors. Part 1 (of 3) - Gmunden, Austria|
Duration: Jul 18 1993 → Jul 23 1993