Hydrogen-defect interactions in Si

Citation
Sk. Estreicher et al., Hydrogen-defect interactions in Si, MAT SCI E B, 58(1-2), 1999, pp. 31-35
Citations number
38
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science","Material Science & Engineering
Journal title
MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY
ISSN journal
09215107 → ACNP
Volume
58
Issue
1-2
Year of publication
1999
Pages
31 - 35
Database
ISI
SICI code
0921-5107(19990212)58:1-2<31:HIIS>2.0.ZU;2-2
Abstract
The interactions between hydrogen and intrinsic defects in silicon are stud ied using ab-initio (tight-binding) molecular-dynamics simulations in super cells and ab-initio Hartree-Fock in clusters. The configurations, electroni c structures, and binding energies of H bound to small vacancy aggregates a re calculated. The vacancy (V) and the self-interstitial (I)-both rapid dif fusers in Si-efficiently dissociate interstitial H, molecules. At low tempe ratures, 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. Pr eliminary calculations show that H-2* result from the reaction {I, H, H} V --> H-2*. (C) 1999 Elsevier Science S.A. All rights reserved.