A kinetic Monte Carlo simulator was developed that linked atomic migration and binding energies determined primarily from first principles calculations to macroscopic phenomena and laboratory time-scales. Input for the kinetic Monte Carlo simulation was obtained from a combination of ab initio plane-wave pseudopotential calculations, molecular dynamics simulations, and experimental data. The simulator was validated using an extensive series of experimental studies of the diffusion of B spikes in self-implanted Si. The implant energy, dose, and dose rate, as well as the detailed thermal history of the sample, were included. Good agreement was obtained with experimental data for 750 to 950C and for times from 15 to 255s. At 1050C too little diffusion after 105s was predicted, as compared with experiment. It appeared that a mechanism which was not adequately represented by the model became important at this temperature. Below 1050C, kinetic Monte Carlo simulation furnished a complete description, over macroscopic time-scales, of atomic-level diffusion and defect reactions during annealing. They could predict phenomena such as transient enhanced diffusion of B, over a wide range of conditions, using energetics determined from first-principles approaches.

Linking ab initio Energetics to Experiment: Kinetic Monte Carlo Simulation of Transient Enhanced Diffusion of B in Si. S.K.Theiss, M.J.Caturla, T.Diaz de la Rubia, M.C.Johnson, A.Ural, P.B.Griffin: Materials Research Society Symposium – Proceedings, 1999, 538, 291-5