3D kinetic Monte-Carlo simulations of diamond growth on (1 0 0) surfaces

A 3D Kinetic Monte-Carlo (KMC) model is implemented and used to simulate the growth of (1 0 0)-oriented diamond films. The model considers four processes: adsorption and desorption of CH 3 radicals, etching of carbon atoms and migration of adsorbed radicals. The atomic structure of diamond is taken into account including the formation of dimer rows on the surface. The model correctly reproduces the step-flow growth mechanism of diamond (1 0 0) surfaces and the obtained growth rates are close to experimental data. The propagation of the steps shows a clear anisotropy. Steps are usually two atomic layers high but step bunching can be observed in presence of defects. The model thus can be used as a predictive tool to obtain growth rates and to understand the effect of atomic interactions on the film morphology. • Growth of diamond films has been simulated with a 3D Kinetic Monte-Carlo model. • The obtained growth rates are close to experimental data. • The step-flow growth of diamond (1 0 0) surfaces has been correctly reproduced. • The steps are two atomic layers high and show anisotropic propagation. • Step bunching can be observed in presence of defects.