Cooperation between adsorbates accounts for the activation of atomic layer deposition reactions

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dc.check.infoBy request of the publisher, access to this item is restricted. See below for more details.en
dc.contributor.authorShirazi, Mahdi
dc.contributor.authorElliott, Simon D.
dc.contributor.funderHigher Education Authorityen
dc.contributor.funderScience Foundation Irelanden
dc.date.accessioned2015-09-25T15:40:25Z
dc.date.available2016-03-11T05:00:09Z
dc.date.issued2015-03
dc.date.updated2015-04-13T14:18:27Z
dc.description.abstractAtomic layer deposition (ALD) is a technique for producing conformal layers of nanometre-scale thickness, used commercially in non-planar electronics and increasingly in other high-tech industries. ALD depends on self-limiting surface chemistry but the mechanistic reasons for this are not understood in detail. Here we demonstrate, by first-principle calculations of growth of HfO2 from Hf(N(CH3)2)4–H2O and HfCl4–H2O and growth of Al2O3 from Al(CH3)3–H2O, that, for all these precursors, co-adsorption plays an important role in ALD. By this we mean that previously-inert adsorbed fragments can become reactive once sufficient numbers of molecules adsorb in their neighbourhood during either precursor pulse. Through the calculated activation energies, this ‘cooperative’ mechanism is shown to have a profound influence on proton transfer and ligand desorption, which are crucial steps in the ALD cycle. Depletion of reactive species and increasing coordination cause these reactions to self-limit during one precursor pulse, but to be re-activated via the cooperative effect in the next pulse. This explains the self-limiting nature of ALD.en
dc.description.sponsorshipScience Foundation Ireland (ALDesign,FORME projects,SFI/HEA Irish Centre for High-End Computing (ICHEC)); Higher Education Authority (SFI/HEA Irish Centre for High-End Computing (ICHEC))en
dc.description.statusPeer revieweden
dc.description.versionSubmitted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationSHIRAZI, M. & ELLIOTT, S. D. 2015. Cooperation between adsorbates accounts for the activation of atomic layer deposition reactions. Nanoscale, 7, 6311-6318.. doi: 10.1039/C5NR00900Fen
dc.identifier.doi10.1039/C5NR00900F
dc.identifier.endpage6318en
dc.identifier.issn2040-3364
dc.identifier.issn2040-3372
dc.identifier.issued14en
dc.identifier.journaltitleNanoscaleen
dc.identifier.startpage6311en
dc.identifier.urihttps://hdl.handle.net/10468/1987
dc.identifier.volume7en
dc.language.isoenen
dc.publisherThe Royal Society of Chemistryen
dc.subjectAtomic layer deposition (ALD)en
dc.titleCooperation between adsorbates accounts for the activation of atomic layer deposition reactionsen
dc.typeArticle (peer-reviewed)en
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