Atomistic Modeling and Simulation of Boron Diffusion in Crystalline Materials:KMC

초록

In this paper, We report diffusion of Boron at low temperature, reacted by kick-out mechanism with self-interstitials (I) and vacancies (V) created by Si implantation. For more accurate modeling and simulation to diffusion of intrinsic point defects (I,V) and impurities (B) in ion implanted silicon in atomic scale, we use Kinetic Monte Carlo (KMC) methods. In this type of KMC models, point defects and dopants are treated at the atomic scale and diffuse according to reaction rates given as input parameters. These input parameters can be obtained from first principles calculations or classical molecular dynamics (MD) simulation or can be extracted from experimental data. Especially, in this low dose to create dilute concentrations of I and V, the formation of clusters and extended defects which usually control the annealing kinetics after ion implantation is minimized. So, the simple kickout mechanism is tested and in good agreement with the experimental data in this condition. However,recently interstitialcy mechanism is preferred to kick-out mechanism by ab-initio molecular dynamics.