Si–Cl2–Ar+ Atomic Layer Etching Window: A Fundamental Study Using Molecular Dynamics Simulations and a Reduced Order Model

Vella, Joseph R.; Graves, David B.

doi:10.1021/acs.jpcb.5c01378

Si–Cl₂–Ar⁺ Atomic Layer Etching Window: A Fundamental Study Using Molecular Dynamics Simulations and a Reduced Order Model

Journal Article · Mon Jun 02 00:00:00 EDT 2025 · The Journal of Physical Chemistry B

DOI:https://doi.org/10.1021/acs.jpcb.5c01378· OSTI ID:2586627

^[1]; Graves, David B. ^[2]

TEL Technology Center, America, LLC, Albany, NY (United States)
Princeton Univ., NJ (United States)

Silicon (Si) atomic layer etching (ALE) by alternating exposure to chlorine gas (Cl₂) and argon ions (Ar⁺) is studied by using molecular dynamics (MD) simulations and a reduced order model (ROM). Here, the purpose of this study is to elucidate the properties of the ALE window, a range of ion energies where the amount of Si etched over a series of cycles is nonzero and nearly independent of ion energy. Experimental studies of the Si–Cl₂–Ar⁺ ALE system report contradictory results related to the ALE window’s ion energy range. Both MD simulations and the ROM show that there is an ALE window present from approximately 15 to 20 eV for normal incidence argon ions. The Si–Cl₂–Ar⁺ system, therefore, exhibits a narrow ALE window. The amount of Si etched per cycle is less than one atomic layer because of the higher etch yield of Cl atoms relative to atomic Si and silicon chlorides. A modified version of the ROM with an artificially increased Si physical sputtering threshold energy expands the ALE window, illustrating the importance of the difference in chemical and physical sputtering threshold energies in the ALE window energy range. The ROM is also used to examine the dependence of the EPC on the Ar⁺ ion fluence.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-09CH11466

OSTI ID:: 2586627

Journal Information:: The Journal of Physical Chemistry B, Journal Name: The Journal of Physical Chemistry B Journal Issue: 23 Vol. 129; ISSN 1520-6106; ISSN 1520-5207

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Si–Cl₂–Ar⁺ Atomic Layer Etching Window: A Fundamental Study Using Molecular Dynamics Simulations and a Reduced Order Model