Monte Carlo simulation of silicon nanocrystal formation in the presence of impurities in a SiNx matrix

In the present work, the formation of silicon nanocrystals in the case of the presence of impurities in a SiNx matrix was simulated by using the Monte Carlo (MC) technique. A new pattern describing the distribution of impurities in the simulation matrix was proposed to study using the MC method the formation of silicon nanocrystals. The MC simulation results indicate that the formed crystallites size decreases as the amount of impurities in the matrix increases. The influences of the process temperature and the crystallographic orientation number on the crystallization kinetics were analyzed. The crystallographic orientation number was found to have no significant influence on the obtained nanostructure, and the increase in the temperature values was found to promote the formation of larger silicon crystallites. A strong relationship between the grain boundary energy constant values and the content of impurities introduced in the simulation matrix was established. The proposed approach was applied to analyze an existing experimental dataset. The results revealed a good statistical agreement between the theoretical and experimental grain size distributions and nanostructures. (C) 2014 Elsevier B.V. All rights reserved.