First-principles results were presented which identified a new diffusion path for the N pair complex in Si; resulting in an effective diffusivity that could be described by:

D (cm2/s) = 6.7 x 101exp[-2.38(eV)/kT]

This nudged elastic band result was compared with other N diffusion paths and mechanisms, and was determined to have unmatched agreement with experimental results. It was also shown that careful consideration of total energy corrections and the use of a fully temperature-dependent diffusion pre-factor had modest but important effects upon the calculation of diffusivities for paired and interstitial N.

Ab initio Identification of the Nitrogen Diffusion Mechanism in Silicon. N.Stoddard, P.Pichler, G.Duscher, W.Windl: Physical Review Letters, 2005, 95[2], 025901 (3pp)