"Ab initio" studies of hydrogen-enhanced oxygen diffusion in silicon

Authors
Capaz, RB Assali, LVC Kimerling, LC Cho, K Joannopoulos, JD
Citation
Rb. Capaz et al., "Ab initio" studies of hydrogen-enhanced oxygen diffusion in silicon, BRAZ J PHYS, 29(4), 1999, pp. 611-615
Citations number
25
Categorie Soggetti
Physics
Journal title
BRAZILIAN JOURNAL OF PHYSICS
ISSN journal
01039733 → ACNP
Volume
29
Issue
4
Year of publication
1999
Pages
611 - 615
Database
ISI
SICI code
0103-9733(199912)29:4<611:"ISOHO>2.0.ZU;2-Y
Abstract
A novel microscopic mechanism for hydrogen-enhanced oxygen diffusion in p-d oped silicon is proposed. A path for joint diffusion of O and H is obtained from an ab-initio molecular dynamics "kick" simulation. The migration path way consists of a two-step mechanism, with a maximum energy of 1.46 eV. Thi s path represents a 0.54 eV reduction in the static barrier when compared w ith the diffusion of isolated O in Si, in excellent agreement with experime nts.