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

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dc.check.date2022-03-03
dc.check.infoAccess to this article is restricted until 12 months after publication by request of the publisher.en
dc.contributor.authorKondati Natarajan, Suresh
dc.contributor.authorNolan, Michael
dc.contributor.authorTheofanis, Patrick
dc.contributor.authorMokhtarzadeh, Charles
dc.contributor.authorClendenning, Scott B.
dc.contributor.funderIntel Corporationen
dc.date.accessioned2021-04-12T10:24:59Z
dc.date.available2021-04-12T10:24:59Z
dc.date.issued2021-03-03
dc.date.updated2021-03-11T12:23:04Z
dc.description.abstractThermal 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.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid022603en
dc.identifier.citationKondati 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: 10.1116/6.0000804en
dc.identifier.doi10.1116/6.0000804en
dc.identifier.endpage12en
dc.identifier.issn0734-2101
dc.identifier.issued2en
dc.identifier.journaltitleJournal of Vacuum Science and Technology Aen
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/11192
dc.identifier.volume39en
dc.language.isoenen
dc.publisherAmerican Institute of Physicsen
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/10.1116/6.0000804en
dc.subjectThermal atomic layer etch (ALE)en
dc.subjectThin-film processingen
dc.subjectQuantum chemical simulationsen
dc.titleIn silico design of a thermal atomic layer etch process of cobalten
dc.typeArticle (peer-reviewed)en
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