Hydrogen-enhanced defect reactions in silicon: interstitial atom-vacancy

摘要

In the paper the model of interaction of the hydrogenated vacancy with silicon interstitial and different dopants (B,P and As) in crystalline silicon is considered. Quantum chemical calculations using the SCF MO LCAO technique in the NDDO valence approach show that the hydrogenation of the vacancy leads to the considerable decrease of the energy barrier height for the interstitial atom incorporation into the vacancy site of the crystalline lattice. The potential barriers for incorporation of the interstitial into the site and for leaving the atoms from the site ahve been calculated as a function of hydrogen localization in the vicinity of the vacancy (inside and outside of the vacancy), the charge state of hydrogen localized outside the vacancy (H~0, H~+ and H~-) and the transport direction (<111>, <110> and <100>) of the atoms both to the vacancy and out from it. The theory is compared with the reported experimental results.