Kinetic lattice Monte Carlo simulation of defect migration and clustering in silicon.

摘要

A Kinetic Lattice Monte Carlo model of atomic scale diffusion on a lattice is developed. The model is combined with ab initio calculations to simulate dopant diffusion in silicon. Vacancy mediated diffusion of substitutional arsenic is studied, including the dependence on temperature, concentration, and interaction range. The effects of visiting defects in random order and sequential order is discussed. The formation of vacancy clusters is also studied, along with the influence of temperature, concentration, and interaction range on the clustering process. Interstitial defects and diffusion are addressed, particularly interstitial diffusion mechanisms of arsenic, and the impact of silicon self-interstitials on arsenic diffusion. A modified definition of diffusivity is presented, combining the motion of free defects with the diffusion of defect clusters.