In silico design of a thermal atomic layer etch process of cobalt

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dc.contributor.author Kondati Natarajan, Suresh
dc.contributor.author Nolan, Michael
dc.contributor.author Theofanis, Patrick
dc.contributor.author Mokhtarzadeh, Charles
dc.contributor.author Clendenning, Scott B.
dc.date.accessioned 2021-04-12T10:24:59Z
dc.date.available 2021-04-12T10:24:59Z
dc.date.issued 2021-03-03
dc.identifier.citation Kondati Natarajan, S., Nolan, M., Theofanis, P., Mokhtarzadeh, C. and Clendenning, S. B. (2021) 'In silico design of a thermal atomic layer etch process of cobalt', Journal of Vacuum Science and Technology A, 39(2), 022603 (12pp). doi: 10.1116/6.0000804 en
dc.identifier.volume 39 en
dc.identifier.issued 2 en
dc.identifier.startpage 1 en
dc.identifier.endpage 12 en
dc.identifier.issn 0734-2101
dc.identifier.uri http://hdl.handle.net/10468/11192
dc.identifier.doi 10.1116/6.0000804 en
dc.description.abstract Thermal atomic layer etch (ALE), facilitating the removal of up to one monolayer of material per cycle, is growing in importance for thin-film processing. The number of available ALE processes is much smaller than for atomic layer deposition, its complementary growth process. Quantum chemical simulations are a key approach in the development of new thermal ALE processes, however, methodologies and workflows need to be developed. In this regard, the present paper reports a simulation-based approach toward the development of new thermal ALE processes using metallic cobalt as a test case. We demonstrate a predictive process discovery approach for ALE in which target volatile etch products and the corresponding gas phase reactants are chosen from the literature, an overall ALE cycle for each combination of reactant is investigated for thermochemical favorability, and the detailed mechanisms of the individual reaction steps in the proposed ALE processes are studied using density functional theory. From these results, we derive a temperature-pressure process window for each combination of reactants at typical reactant and product pressures allowing the selection of an ALE process window. For Co ALE, we investigated propene, butyne, silane, and trimethyl silane as a first pulse reactant and CO as the second pulse reactant. We propose propene and CO as the best combination of reactants for Co ALE. Propene adsorbs with sufficient strength to the target Co atom at temperatures below the CO decomposition temperature of 440 K, which results in the lowest energy etch species. This approach is equally relevant for the ALE process design of elemental, binary, and ternary materials. en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Institute of Physics en
dc.rights © 2021, the Authors. Published under license by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author(s) and AIP Publishing. This article appeared as: Kondati Natarajan, S., Nolan, M., Theofanis, P., Mokhtarzadeh, C. and Clendenning, S. B. (2021) 'In silico design of a thermal atomic layer etch process of cobalt', Journal of Vacuum Science and Technology A, 39(2), 022603 (12pp), doi: 10.1116/6.0000804, and may be found at https://doi.org/10.1116/6.0000804 en
dc.subject Thermal atomic layer etch (ALE) en
dc.subject Thin-film processing en
dc.subject Quantum chemical simulations en
dc.title In silico design of a thermal atomic layer etch process of cobalt en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Michael Nolan, Tyndall Theory Modelling & Design Centre, University College Cork, Cork, Ireland. +353-21-490-3000 Email: michael.nolan@tyndall.ie en
dc.internal.availability Full text available en
dc.check.info Access to this article is restricted until 12 months after publication by request of the publisher. en
dc.check.date 2022-03-03
dc.date.updated 2021-03-11T12:23:04Z
dc.description.version Published Version en
dc.internal.rssid 558088128
dc.contributor.funder Intel Corporation en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Journal of Vacuum Science and Technology A en
dc.internal.copyrightchecked Yes
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress michael.nolan@tyndall.ie en
dc.identifier.articleid 022603 en


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