Vacancy clustering and diffusion in heavily P doped Si

A kinetic Monte Carlo (KMC) algorithm with a vacancy source and sink has been developed to determine the equilibrium vacancy concentration (CVe) in Si1−xPx alloys. KMC results for CVe exhibit good agreement with the Lomer formula with added entropic terms to account for high P concentrations. They also highlight the role of CVe and clustering on self and impurity diffusion during thermal aging.