First-principles methods, molecular dynamics simulations and experimental results were used to construct a database of defect and dopant energetics in Si. This was used as input to kinetic Monte Carlo simulations. The C and B trapping of Si self-interstitials was shown to help to explain the enormous disparity in its measured diffusivity. Excellent agreement was found between experiment and simulation for transient enhanced diffusion following 20 to 80keV B implantation into Si, and for 50keV Si implantation into complex B-doped structures. The simulations predicted a novel behavior of the temporal evolution of the electrically active B fraction during annealing.

Atomic Scale Models of Ion Implantation and Dopant Diffusion in Silicon. S.K.Theiss, M.J.Caturla, M.D.Johnson, J.Zhu, T.Lenosky, B.Sadigh, T.Diaz De La Rubia: Thin Solid Films, 2000, 365[2], 219-30