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Tuning of the gold work function by carborane films studied using density functional theory
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SYSNO ASEP 0507908 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Tuning of the gold work function by carborane films studied using density functional theory Author(s) Hladik, Martin (FZU-D)
Vetushka, Aliaksi (FZU-D) RID, ORCID
Fejfar, Antonín (FZU-D) RID, ORCID, SAI
Vázquez, Héctor (FZU-D) ORCIDNumber of authors 4 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 21, č. 11 (2019), s. 6178-6185Number of pages 8 s. Language eng - English Country GB - United Kingdom Keywords density functional theory ; SIESTA code ; self-assembled monolayers ; carborane ; Au surface ; work function Subject RIV JA - Electronics ; Optoelectronics, Electrical Engineering OECD category Electrical and electronic engineering R&D Projects TH02020628 GA TA ČR - Technology Agency of the Czech Republic (TA ČR) GJ17-27338Y GA ČR - Czech Science Foundation (CSF) EF16_019/0000760 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Method of publishing Limited access Institutional support FZU-D - RVO:68378271 UT WOS 000462659300030 EID SCOPUS 85062879534 DOI 10.1039/c9cp00346k Annotation 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. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2020 Electronic address https://doi.org/10.1039/c9cp00346k
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