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The Potential of X-ray Photoelectron Spectroscopy for Determining Interface Dipoles of Self-Assembled Monolayers

Institute of Solid State Physics, Graz University of Technology, NAWI Graz, Petersgasse 16, 8010 Graz, Austria
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Appl. Sci. 2020, 10(17), 5735; https://doi.org/10.3390/app10175735
Received: 16 July 2020 / Revised: 12 August 2020 / Accepted: 13 August 2020 / Published: 19 August 2020
(This article belongs to the Special Issue Applications of X-ray Photoelectron Spectroscopy (XPS))
In the current manuscript we assess to what extent X-ray photoelectron spectroscopy (XPS) is a suitable tool for probing the dipoles formed at interfaces between self-assembled monolayers and metal substrates. To that aim, we perform dispersion-corrected, slab-type band-structure calculations on a number of biphenyl-based systems bonded to an Au(111) surface via different docking groups. In addition to changing the docking chemistry (and the associated interface dipoles), the impacts of polar tail group substituents and varying dipole densities are also investigated. We find that for densely packed monolayers the shifts of the peak positions of the simulated XP spectra are a direct measure for the interface dipoles. In the absence of polar tail group substituents they also directly correlate with adsorption-induced work function changes. At reduced dipole densities this correlation deteriorates, as work function measurements probe the difference between the Fermi level of the substrate and the electrostatic energy far above the interface, while core level shifts are determined by the local electrostatic energy in the region of the atom from which the photoelectron is excited. View Full-Text
Keywords: X-ray photoelectron spectroscopy; XPS; self-assembled monolayer; SAM; collective electrostatics; band-structure calculation; density-functional theory; DFT X-ray photoelectron spectroscopy; XPS; self-assembled monolayer; SAM; collective electrostatics; band-structure calculation; density-functional theory; DFT
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MDPI and ACS Style

Taucher, T.C.; Zojer, E. The Potential of X-ray Photoelectron Spectroscopy for Determining Interface Dipoles of Self-Assembled Monolayers. Appl. Sci. 2020, 10, 5735.

AMA Style

Taucher TC, Zojer E. The Potential of X-ray Photoelectron Spectroscopy for Determining Interface Dipoles of Self-Assembled Monolayers. Applied Sciences. 2020; 10(17):5735.

Chicago/Turabian Style

Taucher, Thomas C.; Zojer, Egbert. 2020. "The Potential of X-ray Photoelectron Spectroscopy for Determining Interface Dipoles of Self-Assembled Monolayers" Appl. Sci. 10, no. 17: 5735.

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