TY - JOUR
T1 - Hydrogen-defect interactions in Si
AU - Estreicher, S. K.
AU - Hastings, J. L.
AU - Feeders, P. A.
N1 - Funding Information:
This work was supported in part by the grant D-1126 from the R.A. Welch Foundation and by the contract XAD-7-17652-01 from the National Renewable Energy Laboratory. We are also in debt to Ron Newman for suggesting a mechanism for the formation of H 2 *.
PY - 1999/2/12
Y1 - 1999/2/12
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0345072492&partnerID=8YFLogxK
U2 - 10.1016/S0921-5107(98)00270-0
DO - 10.1016/S0921-5107(98)00270-0
M3 - Conference article
AN - SCOPUS:0345072492
SN - 0921-5107
VL - 58
SP - 31
EP - 35
JO - Materials Science and Engineering B: Solid-State Materials for Advanced Technology
JF - Materials Science and Engineering B: Solid-State Materials for Advanced Technology
IS - 1
ER -