It was shown how the kinetic Monte Carlo technique was able to model successfully the defects and diffusion of dopants in Si-based materials; especially under non-equilibrium conditions. Charge states of point defects and paired dopants were also simulated, including the dependence of the diffusivities upon the Fermi level and charged particle drift coming from the electric field. The kinetic Monte Carlo method was used to simulate the diffusion of the point defects, and the formation and dissolution of extended defects. The simulated mechanisms included the kick-out diffusion mechanism, extended defect formation and the activation/deactivation of dopants through the formation of impurity clusters. Damage accumulation and amorphization were also taken into account. Solid phase epitaxial re-growth was included, and also dopant redistribution during recrystallization of the amorphized regions. Other aspects included how to smooth out the atomistic dopant point charge distribution and avoid very abrupt unphysical charge profiles.

Modeling Charged Defects, Dopant Diffusion and Activation Mechanisms for TCAD Simulations using Kinetic Monte Carlo. I.Martin-Bragado, S.Tian, M.Johnson, P.Castrillo, R.Pinacho, J.Rubio, M.Jaraiz: Nuclear Instruments and Methods in Physics Research B, 2006, 253[1-2], 63-7