Europhys. Lett.
Volume 76, Number 5, December 2006
Page(s) 842 - 848
Section Condensed matter: structural, mechanical and thermal properties
Published online 25 October 2006
Europhys. Lett., 76 (5), pp. 842-848 (2006)
DOI: 10.1209/epl/i2006-10334-y

Diffusion of boron in silicon: Compatibility of empirical molecular dynamics with continuum simulations

V. Cuny1, Q. Brulin1, E. Lampin1, E. Lecat1, C. Krzeminski1 and F. Cleri1, 2

1  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

received 2 June 2006; accepted in final form 29 September 2006
published online 25 October 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.

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