Mahdi Shirazi and Simon D. Elliott
A three-dimensional, on-lattice kinetic Monte Carlo (KMC) approach is developed to describe the reaction kinetics of atomic layer deposition (ALD). The challenge of implementing the ALD chemistry is addressed using a neighbor list and a coordination number. All DFT-derived reaction pathways are implemented into the KMC approach without any fitting parameters, including molecular adsorption, steric effect, adsorbate–adsorbate interaction, densification, and migration of the remaining fragments. The resulting surface intermediates, growth behavior, and the level of agreement are examined with experimental data.