Local density functional theory was used to investigate the diffusion of N dimers in Si. An investigation was made of several trajectories for the diffusing dimer; revealing an alternative one (with a barrier of 2.69eV); in close agreement with experimental diffusion data at high temperatures. It was suggested that recent reports of a low barrier (1.45eV), deduced from studies of dislocation unlocking, could be understood in terms of the interaction of N dimers with interstitials or vacancies released by the dislocation.

Diffusion of Nitrogen in Silicon. N.Fujita, R.Jones, J.P.Goss, P.R.Briddon, T.Frauenheim, S.Öberg: Applied Physics Letters, 2005, 87[2], 021902 (3pp)