Nucleation and growth of atomic layer deposition of HfO2 gate dielectric layers on silicon oxide: a multiscale modelling investigation
Literature Information
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.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













