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Issue 18, 2016
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Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing

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Abstract

Alkyl 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)).

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

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Publication details

The article was received on 09 Dec 2015, accepted on 08 Apr 2016 and first published on 12 Apr 2016


Article type: Paper
DOI: 10.1039/C5CP07601C
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Phys. Chem. Chem. Phys., 2016,18, 12952-12963

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

    H. H. Arefi, M. Nolan and G. Fagas, Phys. Chem. Chem. Phys., 2016, 18, 12952
    DOI: 10.1039/C5CP07601C

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