Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing

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dc.contributor.author Arefi, Hadi H.
dc.contributor.author Nolan, Michael
dc.contributor.author Fagas, Gíorgos
dc.date.accessioned 2017-11-01T16:36:16Z
dc.date.available 2017-11-01T16:36:16Z
dc.date.issued 2016-04-12
dc.identifier.citation Arefi, H. H., Nolan, M. and Fagas, G. (2016) 'Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing', Physical Chemistry Chemical Physics, 18(18), pp. 12952-12963. doi: 10.1039/c5cp07601c en
dc.identifier.volume 18 en
dc.identifier.issued 18 en
dc.identifier.startpage 12952 en
dc.identifier.endpage 12963 en
dc.identifier.issn 1463-9076
dc.identifier.uri http://hdl.handle.net/10468/4944
dc.identifier.doi 10.1039/c5cp07601c
dc.description.abstract lkyl monolayer modified Si forms a class of inorganic-organic hybrid materials with applications across many technologies such as thin-films, fuel/solar-cells and biosensors. Previous studies have shown that the linker atom, through which the monolayer binds to the Si substrate, and any tail group in the alkyl chain, can tune the monolayer stability and electronic properties. In this paper we study the H:Si(111) surface functionalized with binary SAMs: these are composed of alkyl chains that are linked to the surface by two different linker groups. Aiming to enhance SAM stability and increase coverage over singly functionalized Si, we examine with density functional theory simulations that incorporate vdW interactions, a range of linker groups which we denote as –X–(alkyl) with X = CH2, O(H), S(H) or NH(2) (alkyl = C6 and C12 chains). We show how the stability of the SAM can be enhanced by adsorbing alkyl chains with two different linkers, e.g. Si–[C,NH]–alkyl, through which the adsorption energy is increased compared to functionalization with the individual –X–alkyl chains. Our results show that it is possible to improve stability and optimum coverage of alkyl functionalized SAMs linked through a direct Si–C bond by incorporating alkyl chains linked to Si through a different linker group, while preserving the interface electronic structure that determines key electronic properties. This is important since any enhancement in stability and coverage to give more densely packed monolayers will result in fewer defects. We also show that the work function can be tuned within the interval of 3.65 - 4.94 eV (4.55 eV for bare H:Si(111)). en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher Royal Society of Chemistry en
dc.rights © the Owner Societies 2016. This is the Accepted Manuscript version of a published work that appeared in final form in Physical Chemistry Chemical Physics. To access the final published version of record, see http://pubs.rsc.org/-/content/articlehtml/2016/cp/c5cp07601c en
dc.subject Self-assembled monolayers en
dc.subject Work function en
dc.subject Si(111) surfaces en
dc.subject Silicon surfaces en
dc.subject Chemical composition en
dc.subject Electronic structure en
dc.subject Organic monolayers en
dc.subject Phase separation en
dc.subject Charge injection en
dc.subject Gold en
dc.title Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Michael Nolan, Tyndall Theory Modelling & Design Centre, University College Cork, Cork, Ireland. +353-21-490-3000 Email: michael.nolan@tyndall.ie en
dc.internal.availability Full text available en
dc.date.updated 2017-11-01T16:23:06Z
dc.description.version Accepted Version en
dc.internal.rssid 365081751
dc.contributor.funder Seventh Framework Programme en
dc.contributor.funder Science Foundation Ireland en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Physical Chemistry Chemical Physics en
dc.internal.copyrightchecked No !!CORA!! en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress michael.nolan@tyndall.ie en
dc.relation.project info:eu-repo/grantAgreement/EC/FP7::SP1::ICT/257856/EU/Semiconducting Nanowire Platform for Autonomous Sensors/SINAPS en
dc.relation.project info:eu-repo/grantAgreement/EC/FP7::SP1::ICT/611004/EU/Co-ordinating Research Efforts of the ICT-Energy Community/ICT-ENERGY en
dc.relation.project info:eu-repo/grantAgreement/SFI/SFI Starting Investigator Research Grant (SIRG)/09/SIRG/I1620/IE/EMOIN: Engineering Metal Oxide Interfaces For Renewable Energy Photocatalysis/ en
dc.relation.project info:eu-repo/grantAgreement/SFI/SFI US Ireland R&D Partnership/14/US/E2915/IE/SusChEM: Using theory-driven design to tailor novel nanocomposite oxides for solar fuel production/ en
dc.relation.project info:eu-repo/grantAgreement/SFI/SFI Principal Investigator Programme (PI)/09/IN.1/I2628/IE/ALDesign - Process design for atomic layer deposition/ en


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