QUANTUM-CHEMICAL INVESTIGATIONS OF ATOMIC-HYDROGEN EFFECT ON FRENKEL PAIRS ANNIHILATION IN SILICON

Citation
An. Nazarov et al., QUANTUM-CHEMICAL INVESTIGATIONS OF ATOMIC-HYDROGEN EFFECT ON FRENKEL PAIRS ANNIHILATION IN SILICON, Modelling and simulation in materials science and engineering, 4(3), 1996, pp. 323-333
Citations number
35
Categorie Soggetti
Material Science","Physics, Applied
ISSN journal
09650393
Volume
4
Issue
3
Year of publication
1996
Pages
323 - 333
Database
ISI
SICI code
0965-0393(1996)4:3<323:QIOAEO>2.0.ZU;2-K
Abstract
The SCF MO LCAO method in the valence approach with neglect of diatomi c differential overlap (NDDO) is used to study the effect of atomic hy drogen on the silicon lattice relaxation in the nearest vicinity of a vacancy. It is shown that hydrogen atoms are localized mainly as secon d-nearest neighbours of the vacancies on the Si-Si bond, which results in a significant extension of the vacancy region. The potential barri er height and its dependence on the vacancy charge state were calculat ed for Frenkel pair annihilation with a hydrogenated vacancy in the ca ses of hydrogen localization inside and outside the vacancy. The resul ts substantiate a model of enhanced annihilation of Frenkel pairs in h ydrogenated crystalline Si.