Kinetic Monte Carlo simulation of the epitaxial growth of Si (100)

3D Kinetic Monte Carlo (KMC) simulations have been carried out on the epitaxial growth of the silicon (100)2×1 surface as a function of surface temperature (570-870 °C). The KMC model explicitly takes into account the anisotropy of the silicon (100)2×1 surface and the interaction of neighboring sites as a reaction event at a given surface site not only depends on the chemical nature of the site itself but also on steric factors and the local environment. Thus the model includes data about the local structure of the surface, the nature of the surface adatoms and their neighbors, the kinetic reaction parameters, and the incident precursor atoms. Reaction probabilities are calculated with the Arrhenius equation, kinetic parameters are taken from experimental and calculated data from the literature. First estimations are given for missing values. Silane is assumed to be the only gas-phase reactant on the surface, coupling with the gas phase is carried out by silane partial pressure. For the first time a really complex algorithm comprehending 12 different surface sites and more than 100 reactions such as silane adsorption, SiH_x decomposition and diffusion of adsorbed species is presented. The model provides a good fit to experimental observations and theoretical knowledge. Experimental data of growth rate and hydrogen coverage can be reproduced (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)