Diffusion of nitrogen in silicon

Abstract

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 2.69eV and in close agreement with experimental diffusion data carried out at high temperature. We suggest that recent reports of a low barrier of 1.45eV found from studies of dislocation unlocking are to be understood from the interaction of nitrogen dimers with interstitials or vacancies released by the dislocation.