Diffusion of the self-interstitial in Si plays an important role in front-end processes for integrated circuit fabrication. The diffusion of this defect was studied by means of ab initio molecular dynamics simulation. From results at 7 temperatures ranging from 700 to 1200C, the diffusion coefficient and the tracer correlation factor for self-diffusion were calculated as a function of temperature. By fitting to an Arrhenius curve, the migration energy and the prefactor were calculated. In addition, a method was presented for extracting comprehensive quantitative information about defect configurations and migration mechanisms from molecular dynamics simulations. Using this method, the most frequent configurations and migration mechanisms were determined.

Ab initio Molecular Dynamics Simulation of Self-Interstitial Diffusion in Silicon. B.Sahli, W.Fichtner: Physical Review B, 2005, 72[24], 245210 (6pp)