Volume 76, Number 5, December 2006
|Page(s)||842 - 848|
|Section||Condensed matter: structural, mechanical and thermal properties|
|Published online||25 October 2006|
Diffusion of boron in silicon: Compatibility of empirical molecular dynamics with continuum simulations
IEMN/ISEN, UMR CNRS 8520 - Avenue Poincaré 59652 Villeneuve d'Ascq Cedex, France
2 Ente Nuove Tecnologie, Energia e Ambiente (ENEA) Centro Ricerche Casaccia - 00100 Roma A.D., Italy
Accepted: 29 September 2006
The compatibility of atomistic simulations with continuum methods is tested by applying empirical molecular dynamics to the diffusion of a boron dopant atom in silicon. Extended timescale simulations of the diffusion path are performed. The analysis of the position of boron during the migration events reveals a preference for a kick-out mechanism. The deduced migration length is in excellent agreement with the classical value, a promising conclusion encouraging the transition to all-atomistic process simulations. The diffusion coefficient of boron is analyzed in light of an accelerated diffusion in the presence of a silicon self-interstitial oversaturation.
PACS: 61.72.Tt – Doping and impurity implantation in germanium and silicon / 67.80.Mg – Defects, impurities, and diffusion / 02.70.Ns – Molecular dynamics and particle methods
© EDP Sciences, 2006
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