Nucleation and growth of atomic layer deposition of HfO2 gate dielectric layers on silicon oxide: a multiscale modelling investigation

We apply our recently developed approach, combining advanced ab initio density functional theory (DFT) methods with a probabilistic kinetic Monte Carlo (KMC) scheme, to quantify the properties of mesoscopic size systems operating in real experimental conditions. The application concerns the investigation of the atomic layer deposition (ALD) of HfO2 film growth on Si(100) surface. We show that the proposed models offer guidance in the optimization of the experimental deposition processes, in terms of OH density on the substrate, optimal growth temperature, pulse durations, and finally growth kinetics.