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Tuning of the gold work function by carborane films studied using density functional theory

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    0507908 - FZÚ 2020 RIV GB eng J - Journal Article
    Hladik, Martin - Vetushka, Aliaksi - Fejfar, Antonín - Vázquez, Héctor
    Tuning of the gold work function by carborane films studied using density functional theory.
    Physical Chemistry Chemical Physics. Roč. 21, č. 11 (2019), s. 6178-6185. ISSN 1463-9076. E-ISSN 1463-9084
    R&D Projects: GA TA ČR TH02020628; GA ČR(CZ) GJ17-27338Y; GA MŠk EF16_019/0000760
    Grant - others: OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
    Institutional support: RVO:68378271
    Keywords : density functional theory * SIESTA code * self-assembled monolayers * carborane * Au surface * work function
    OECD category: Electrical and electronic engineering
    Impact factor: 3.430, year: 2019
    Method of publishing: Limited access
    https://doi.org/10.1039/c9cp00346k

    Using density functional theory including van der Waals interactions, we calculate the adsorption and electronic properties of dithiol-dicarba-closo-dodecaboranes chemisorbed on Au(111) surfaces. Carborane molecules consist of a cage-like structure made of boron and carbon atoms and possess a large intrinsic dipole. We consider two functionalized carborane positional isomers, with thiol linker groups attached to either carbon or boron backbone atoms, such that when adsorbed on the Au substrate, the molecular dipole points towards the metal surface or away from it. We investigate a large number of junction geometries and find that carborane adsorption can induce significant changes in the work function of the Au substrate, in the range of 1 eV. These changes depend strongly on the interface geometry at the atomistic level. From the analysis of these junction structures, we provide a picture of the driving mechanisms that determine adsorption geometries, and relate them to interface electronic structure and resulting work function modification. In particular, our results highlight the important role played in these interface quantities by distortions in the Au surface layer induced by carborane adsorption.
    Permanent Link: http://hdl.handle.net/11104/0298872

     
     
Number of the records: 1