Effect of reaction mechanism on precursor exposure time in atomic layer deposition of silicon oxide and silicon nitride

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dc.contributor.authorMurray, Ciarán A.
dc.contributor.authorElliott, Simon D.
dc.contributor.authorHausmann, Dennis
dc.contributor.authorHenri, Jon
dc.contributor.authorLaVoie, Adrian
dc.contributor.funderLam Research Corporation, United Statesen
dc.date.accessioned2016-03-09T12:58:57Z
dc.date.available2016-03-09T12:58:57Z
dc.date.issued2014-01-10
dc.date.updated2015-04-13T15:10:06Z
dc.description.abstractAtomic layer deposition (ALD) of highly conformal, silicon-based dielectric thin films has become necessary because of the continuing decrease in feature size in microelectronic devices. The ALD of oxides and nitrides is usually thought to be mechanistically similar, but plasma-enhanced ALD of silicon nitride is found to be problematic, while that of silicon oxide is straightforward. To find why, the ALD of silicon nitride and silicon oxide dielectric films was studied by applying ab initio methods to theoretical models for proposed surface reaction mechanisms. The thermodynamic energies for the elimination of functional groups from different silicon precursors reacting with simple model molecules were calculated using density functional theory (DFT), explaining the lower reactivity of precursors toward the deposition of silicon nitride relative to silicon oxide seen in experiments, but not explaining the trends between precursors. Using more realistic cluster models of amine and hydroxyl covered surfaces, the structures and energies were calculated of reaction pathways for chemisorption of different silicon precursors via functional group elimination, with more success. DFT calculations identified the initial physisorption step as crucial toward deposition and this step was thus used to predict the ALD reactivity of a range of amino-silane precursors, yielding good agreement with experiment. The retention of hydrogen within silicon nitride films but not in silicon oxide observed in FTIR spectra was accounted for by the theoretical calculations and helped verify the application of the model.en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationMURRAY, C. A., ELLIOTT, S. D., HAUSMANN, D., HENRI, J. & LAVOIE, A. 2014. Effect of Reaction Mechanism on Precursor Exposure Time in Atomic Layer Deposition of Silicon Oxide and Silicon Nitride. ACS Applied Materials & Interfaces, 6, 10534-10541. http://dx.doi.org/10.1021/am5021167en
dc.identifier.doi10.1021/am5021167
dc.identifier.endpage10541en
dc.identifier.issn1944-8244
dc.identifier.issued13en
dc.identifier.journaltitleACS Applied Materials & Interfacesen
dc.identifier.startpage10534en
dc.identifier.urihttps://hdl.handle.net/10468/2424
dc.identifier.volume6en
dc.language.isoenen
dc.publisherAmerican Chemical Societyen
dc.rights© 2014 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Applied Materials & Interfaces, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/am5021167en
dc.subjectSilicon nitrideen
dc.subjectSilicon oxideen
dc.subjectAtomic layer depositionen
dc.subjectMechanismsen
dc.subjectDFTen
dc.subjectDensity functional theoryen
dc.subjectDepositionen
dc.subjectDielectric filmsen
dc.subjectFourier transform infrared spectroscopyen
dc.subjectFunctional groupsen
dc.subjectDielectric thin filmsen
dc.subjectMicro-electronic devices;en
dc.subjectSilicon precursorsen
dc.subjectSurface reaction mechanismen
dc.subjectTheoretical calculationsen
dc.subjectThermodynamic energyen
dc.titleEffect of reaction mechanism on precursor exposure time in atomic layer deposition of silicon oxide and silicon nitrideen
dc.typeArticle (peer-reviewed)en
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