Classification of processes for the atomic layer deposition of metals based on mechanistic information from density functional theory calculations

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dc.contributor.authorElliott, Simon D.
dc.contributor.authorDey, Gangotri
dc.contributor.authorMaimaiti, Yasheng
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderEnterprise Irelanden
dc.contributor.funderHigher Education Authorityen
dc.date.accessioned2018-04-09T18:42:01Z
dc.date.available2018-04-09T18:42:01Z
dc.date.issued2017-02-03
dc.date.updated2018-04-09T17:23:12Z
dc.description.abstractReaction cycles for the atomic layer deposition (ALD) of metals are presented, based on the incomplete data that exist about their chemical mechanisms, particularly from density functional theory (DFT) calculations. ALD requires self-limiting adsorption of each precursor, which results from exhaustion of adsorbates from previous ALD pulses and possibly from inactivation of the substrate through adsorption itself. Where the latter reaction does not take place, an “abbreviated cycle” still gives self-limiting ALD, but at a much reduced rate of deposition. Here, for example, ALD growth rates are estimated for abbreviated cycles in H2-based ALD of metals. A wide variety of other processes for the ALD of metals are also outlined and then classified according to which a reagent supplies electrons for reduction of the metal. Detailed results on computing the mechanism of copper ALD by transmetallation are summarized and shown to be consistent with experimental growth rates. Potential routes to the ALD of other transition metals by using complexes of non-innocent diazadienyl ligands as metal sources are also evaluated using DFT.en
dc.description.sponsorshipEnterprise Ireland (Project No. ALD300)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid052822
dc.identifier.citationElliott, S. D., Dey, G.; Maimaiti, Y. (2017) 'Classification of processes for the atomic layer deposition of metals based on mechanistic information from density functional theory calculations', Journal of Chemical Physics, 146(5), 052822 (11pp). doi:10.1063/1.4975085en
dc.identifier.doi10.1063/1.4975085
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.issued5en
dc.identifier.journaltitleJournal of Chemical Physicsen
dc.identifier.urihttps://hdl.handle.net/10468/5750
dc.identifier.volume146en
dc.language.isoenen
dc.publisherAIP Publishingen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Principal Investigator Programme (PI)/09/IN.1/I2628/IE/ALDesign - Process design for atomic layer deposition/en
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Strategic Research Cluster/07/SRC/I1172/IE/SRC FORME: Functional Oxides and Related Materials for Electronics/en
dc.rights© 2017, the Authors. Published by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the authors and AIP Publishing. The following article appeared in Elliott, S. D., Dey, G.; Maimaiti, Y., Journal of Chemical Physics, 146(5), 052822 (11pp), and may be found at http://dx.doi.org/10.1063/1.4975085en
dc.subjectAdsorbed layersen
dc.subjectAdsorptionen
dc.subjectAtomic layer depositionen
dc.subjectCopperen
dc.subjectDensity functional theoryen
dc.titleClassification of processes for the atomic layer deposition of metals based on mechanistic information from density functional theory calculationsen
dc.typeArticle (peer-reviewed)en
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