Regensburg 2019 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 38: Organic Molecules on Inorganic Substrates II: Electronic Properties and Charge Transfer
O 38.11: Vortrag
Dienstag, 2. April 2019, 16:30–16:45, H24
Understanding the interplay of chemical and electrostatic effects for the core level spectra characterizing metal-organic interfaces — •Giulia Nascimbeni1, Michael Zharnikov2, and Egbert Zojer1 — 1Institute of Solid State Physics, Graz University of Technology, Austria — 2Applied Physical Chemistry, Heidelberg University, Germany
Polar organic monolayers (POMs) are widely used in the field of organic electronics to manipulate the work function of metallic electrodes. This results from the ordered assembly of polar units giving rise to collective electrostatic effects. Interestingly, the latter have also been shown to impact the core level energies of the POMs [1]. Consequently, these effects, reflected as electrostatic shifts, can be conveniently monitored by X-ray photoelectron spectroscopy (XPS) [2-4]. For core-level excitations from atoms close to the substrate, the situation becomes more involved, as adsorption-induced charge rearrangements can also give rise to chemical shifts. In this contribution we present density functional theory (DFT) calculations for such cases. They allow a reliable interpretation of XPS data by addressing the interplay of chemical and electrostatic shifts. Our analysis highlights how the combination of DFT and XPS works as a powerful tool for the investigation of electronic and also structural properties of interfaces. [1] Taucher et al., J. Phys. Chem. C, 2016, 120, 3428. [2] Sauter et al., J. Phys. Chem. C, 2018, 122, 19514. [3] Hehn et al., J. Phys. Chem. Lett., 2016, 7, 2994. [4] Cabarcos et al., J. Phys. Chem. C, 2017, 121, 15815.