Diffusion of nitrogen in silicon -: art. no. 021902

We use local density functional theory to investigate the diffusion of nitrogen dimers in silicon. We investigate several trajectories for the diffusing dimer finding an alternative one whose barrier is 2.69 eV and in close agreement with experimental diffusion data carried out at high temperature. We suggest that recent reports of a low barrier of 1.45 eV found from studies of dislocation unlocking are to be understood from the interaction of nitrogen dimers with interstitials or vacancies released by the dislocation. (c) 2005 American Institute of Physics.