Modification of a force field for molecular dynamics simulations of silicon etching by chlorine atoms

Vella, Joseph R.; Graves, David B.

doi:10.1116/6.0002027

Modification of a force field for molecular dynamics simulations of silicon etching by chlorine atoms

Journal Article · Fri Oct 14 00:00:00 EDT 2022 · Journal of Vacuum Science and Technology A

DOI:https://doi.org/10.1116/6.0002027· OSTI ID:1894918

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Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States)
Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Princeton Univ., NJ (United States)

Here, a modified classical molecular dynamics (MD) force field is presented for the interaction between silicon (Si) and chlorine (Cl). The original version of the force field is shown to significantly overestimate the probability of Si etching by thermal Cl atoms. However, the modified force field corrects this problem and results in generally good agreement with experimental data. Further, it is shown that while the modification of the force field improves the prediction of Si spontaneous etching with Cl atoms, it does not degrade predictions of atomic-layer etching of Si with Cl[Formula: see text] molecules.

View Accepted Manuscript (DOE)

Research Organization:: Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: AC02-09CH11466

OSTI ID:: 1894918

Journal Information:: Journal of Vacuum Science and Technology A, Journal Name: Journal of Vacuum Science and Technology A Journal Issue: 6 Vol. 40; ISSN 0734-2101

Publisher:: American Vacuum Society / AIPCopyright Statement

Country of Publication:: United States

Language:: English

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