On-lattice kinetic Monte Carlo simulation of defects migration in silicon: Effects of temperature and recombination distance

摘要

An on-lattice kinetic Monte Carlo (kMC) simulation, based on the Bortz-Kalos-Lebowitz (BKL) algorithm, was devised to investigate defects migration in pure crystalline silicon. A migration square lattice with periodic boundary conditions was initialized with randomly distributed intrinsic point defects, which include vacancies and interstitials. The energy barriers of vacancies and self-interstitials that were used are 0.1 eV and 1.37 eV, respectively. Results showed that at higher temperatures, the fraction of surviving defects has decreased at shorter times. Similarly, when the recombination distance of defects was increased, faster annihilation of defects was observed. Between variations in temperature and recombination distance, the former has more influence on the survival of point defects. Vacancies have greatly contributed to self-diffusion at low temperatures, while interstitials have dominated the diffusion process at extremely high temperatures.