Atomistic modeling of defect diffusion and interdiffusion in SiGe heterostructures

In this work we present models and simulation results for diffusion in strained SiGe heterostructures. Our approach makes a comprehensive, physically-based, treatment of defect and dopant diffusion, self-diffusion (of Si and Ge) and interdiffusion, including some effects inherent to heterostructures. The models have been implemented in the DADOS code, within the framework of the atomistic kinetic Monte Carlo approach. The parameter set has been calibrated in the whole composition range, from silicon to germanium, both for relaxed and strained conditions, and an illustrative set of experiments has been simulated.