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.authorArefi, Hadi H.
dc.contributor.authorNolan, Michael
dc.contributor.authorFagas, Gíorgos
dc.contributor.funderSeventh Framework Programmeen
dc.contributor.funderScience Foundation Irelanden
dc.date.accessioned2017-11-01T16:36:16Z
dc.date.available2017-11-01T16:36:16Z
dc.date.issued2016-04-12
dc.date.updated2017-11-01T16:23:06Z
dc.description.abstractlkyl 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.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationArefi, 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/c5cp07601cen
dc.identifier.doi10.1039/c5cp07601c
dc.identifier.endpage12963en
dc.identifier.issn1463-9076
dc.identifier.issued18en
dc.identifier.journaltitlePhysical Chemistry Chemical Physicsen
dc.identifier.startpage12952en
dc.identifier.urihttps://hdl.handle.net/10468/4944
dc.identifier.volume18en
dc.language.isoenen
dc.publisherRoyal Society of Chemistryen
dc.relation.projectinfo:eu-repo/grantAgreement/EC/FP7::SP1::ICT/257856/EU/Semiconducting Nanowire Platform for Autonomous Sensors/SINAPSen
dc.relation.projectinfo:eu-repo/grantAgreement/EC/FP7::SP1::ICT/611004/EU/Co-ordinating Research Efforts of the ICT-Energy Community/ICT-ENERGYen
dc.relation.projectinfo: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.projectinfo: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.projectinfo:eu-repo/grantAgreement/SFI/SFI Principal Investigator Programme (PI)/09/IN.1/I2628/IE/ALDesign - Process design for atomic layer deposition/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/c5cp07601cen
dc.subjectSelf-assembled monolayersen
dc.subjectWork functionen
dc.subjectSi(111) surfacesen
dc.subjectSilicon surfacesen
dc.subjectChemical compositionen
dc.subjectElectronic structureen
dc.subjectOrganic monolayersen
dc.subjectPhase separationen
dc.subjectCharge injectionen
dc.subjectGolden
dc.titleBinary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packingen
dc.typeArticle (peer-reviewed)en
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