An examination of the performance of molecular dynamics force fields: Silicon and silicon dioxide reactive ion etching

S Shim and JR Vella and JS Draney and D Na and DB Graves, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 42, 023207 (2024).

DOI: 10.1116/6.0003425

Classical molecular dynamics (MD) simulations of plasma-surface interactions were performed of physical sputtering and reactive ion etching (RIE), with predictions based on several force fields. In this paper, we focus mainly on SiO 2 but include some results for Si substrates as well. We compare predictions from these MD simulations to experimental studies of SiO 2 physical sputtering (by Ar (+) ions), RIE of Si, and RIE of SiO 2 (both using F atoms and Ar + ions). MD results using different published force fields are compared to reported yields from published vacuum beam experiments. The near-surface depth profiles predicted using different force fields are compared. One motivation for the present study is to document the nature and magnitude of differences in the predictions for selected systems and conditions of practical interest.

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