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

Valérie Cuny (1) , Quentin Brulin (1) , Evelyne Lampin (1) , Emmanuel Lecat (1) , Christophe Krzeminski (1) , Fabrizio Cleri (1)

1 IEMN - Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520

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.

Domaines: Sciences de l'ingénieur [physics]

Valérie Cuny, Quentin Brulin, Evelyne Lampin, Emmanuel Lecat, Christophe Krzeminski, et al.. Diffusion of boron in silicon : compatibility of empirical molecular dynamics with continuum simulations. EPL - Europhysics Letters, 2006, 76 (5), pp.842-848. ⟨10.1209/epl/i2006-10334-y⟩. ⟨hal-00127828⟩