Atomic scale models of ion implantation and dopant diffusion in silicon

We review our recent work on an atomistic approach to the development of pr edictive process simulation tools. First-principles methods, molecular dyna mics simulations, and experimental results are used to construct a database of defect and dopant energetics in Si. This is used as input for kinetic M onte Carlo simulations. C and B trapping of the Si self-interstitial is sho wn to help explain the enormous disparity in its measured diffusivity. Exce llent agreement is found between experiments and simulations of transient e nhanced diffusion following 20-80 keV B implants into Si, and with those of 50 keV Si implants into complex B-doped structures. Our simulations predic t novel behavior of the time evolution of the electrically active B fractio n during annealing. (C) 2000 Published by Elsevier Science S.A. All rights reserved.