Molecular Dynamics Simulation of Silicon Dioxide Etching by Hydrogen Fluoride Using the Reactive Force Field

[Image: see text] In this study, we develop a reactive force field (ReaxFF) for a Si/O/H/F system to perform etching simulations of SiO(2) with an HF etchant. Quantum mechanical (QM) training sets from density functional theory calculations, which contain structures of reactant/product and energies with bond dissociation, valence angle distortions, and reactions between SiO(2) clusters and SiO(2) slab with HF gases, are used to optimize the ReaxFF parameters. Structures and energies calculated using the ReaxFF match well with the QM training sets. Using the optimized ReaxFF, we conduct molecular dynamics simulations of the etching process of SiO(2) substrates with active HF molecules. The etching yield and number of reaction products with different incident energies of the HF etchant are investigated. These simulations show that the developed ReaxFF offers insights into the atomistic surface reaction of the SiO(2) etching process.