Diffusion and deactivation of As in Si: Combining atomistic and continuum simulation approaches

Possible arrangements of As in bulk Si have been investigated using ab initio calculations to establish the most stable configurations depending on As concentration and charge state. Consistently with these results we developed a continuous model for As activation and diffusion in Si. The model was implemented in the Sentaurus Process Simulator and calibrated using a wide range of experimental results available in the literature. It was independently tested for spike and flash annealing experiments with excellent results.