Ab initio identification of the nitrogen diffusion mechanism in silicon

In this Letter, we present ab initio results identifying a new diffusion path for the nitrogen pair complex in silicon, resulting in an effective diffusivity of 67 exp(-2.38 eV/kT) cm2/s. This nudged elastic band result is compared with other nitrogen diffusion paths and mechanisms, and is determined to have unmatched agreement with experimental results. It is also shown that careful consideration of total energy corrections and use of a fully temperature-dependent diffusion prefactor have modest but important effects on the calculation of diffusivity for paired and for interstitial nitrogen.