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

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dc.contributor.author Shirazi, Mahdi
dc.contributor.author Elliott, Simon D.
dc.date.accessioned 2015-09-25T15:40:25Z
dc.date.available 2016-03-11T05:00:09Z
dc.date.issued 2015-03
dc.identifier.citation SHIRAZI, M. & ELLIOTT, S. D. 2015. Cooperation between adsorbates accounts for the activation of atomic layer deposition reactions. Nanoscale, 7, 6311-6318.. doi: 10.1039/C5NR00900F en
dc.identifier.volume 7 en
dc.identifier.issued 14 en
dc.identifier.startpage 6311 en
dc.identifier.endpage 6318 en
dc.identifier.issn 2040-3364
dc.identifier.issn 2040-3372
dc.identifier.uri http://hdl.handle.net/10468/1987
dc.identifier.doi 10.1039/C5NR00900F
dc.description.abstract Atomic 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.sponsorship Science 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.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher The Royal Society of Chemistry en
dc.subject Atomic layer deposition (ALD) en
dc.title Cooperation between adsorbates accounts for the activation of atomic layer deposition reactions en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Simon Elliott, Tyndall Theory Modelling & Design Centre, University College Cork, Cork, Ireland. +353-21-490-3000 Email: simon.elliott@tyndall.ie en
dc.internal.availability Full text available en
dc.check.info By request of the publisher, access to this item is restricted. See below for more details. en
dc.date.updated 2015-04-13T14:18:27Z
dc.description.version Submitted Version en
dc.internal.rssid 297892846
dc.contributor.funder Higher Education Authority en
dc.contributor.funder Science Foundation Ireland en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Nanoscale en
dc.internal.copyrightchecked Yes 12 month embargo en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress simon.elliott@tyndall.ie en


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