Defect and dopant diffusion in ion implanted silicon: an atomic scale simulation approach

We present an atomistic approach to the development of predictive process simulation tools. First principles methods are used to construct a database of defect and dopant energetics. This is used as input for kinetic Monte Carlo simulations of ion implantation and dopant diffusion under a wide variety of technologically relevant conditions. Our simulations are in excellent agreement with annealing experiments on 20-80 keV B implants into Si, and with those on 50 keV Si implants into complex B-doped structures. Our calculations produce novel predictions of the time evolution of the electrically active B fraction during annealing.