Atomistic Simulation of HF Etching Process of Amorphous Si3N4 Using Machine Learning Potential

An atomistic understanding of dry-etching processes with reactive molecules is crucial for achieving geometric integrity in highly scaled semiconductor devices. Molecular dynamics (MD) simulations are instrumental, but the lack of reliable force fields hinders the widespread use of MD in etching simulations. In this work, we develop an accurate neural network potential (NNP) for simulating the etching process of amorphous Si3N4 with HF molecules. The surface reactions in diverse local environments are considered by incorporating several types of training sets: baseline structures, reaction-specific data, and general-purpose training sets. Furthermore, the NNP is refined through iterative comparisons with the density functional theory results. Using the trained NNP, we carry out etching simulations, which allow for detailed observation and analysis of key processes such as preferential sputtering, surface modification, etching yield, threshold energy, and the distribution of etching products. Additionally, we develop a simple continuum model, built from the MD simulation results, which effectively reproduces the surface composition obtained with MD simulations. By establishing a computational framework for atomistic etching simulation and scale bridging, this work will pave the way for more accurate and efficient design of etching processes in the semiconductor industry, enhancing device performance and manufacturing precision.