Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

X-Ray Photoelectron Spectroscopy for Determining Interface Dipoles of Self-Assembled Monolayers

Version 1 : Received: 16 July 2020 / Approved: 19 July 2020 / Online: 19 July 2020 (10:40:47 CEST)

A peer-reviewed article of this Preprint also exists.

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. 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.

Journal reference: Appl. Sci. 2020, 10, 5735
DOI: 10.3390/app10175735

Abstract

In the current manuscript we assess to what extent X-ray photoelectron spectroscopy 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 a Au(111) surface via different docking groups. In addition to changing the docking chemistry (and the associated interface dipoles), also the impacts of polar tail-group substituents and varying dipole densities are 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.

Subject Areas

x-ray photoelectron spectroscopy; XPS; self-assembled monolayer; SAM; collective electrostatic; band-structure calculation; density-functional theory; DFT

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