Regensburg 2022 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 28: Organic Molecules at Surfaces 3: Theory

O 28.7: Vortrag

Dienstag, 6. September 2022, 12:00–12:15, S051

Energy landscaping with external electric fields: Selective stabilization of interface polymorphs — •Johannes Cartus, Andreas Jeindl, Anna Werkovits, and Oliver Hofmann — Graz University of Technology, Graz, Austria

The polymorphs that inorganic/organic interfaces assume can have drastic consequences for the interface properties (such as, e.g., the work function). It is, therefore, of great relevance for applications in organic electronics to achieve precise control of the interface polymorphism. The stability of the respective polymorphs is determined by deposition conditions (e.g., temperature and pressure). In this contribution we investigate electric fields as an additional handle for better control over the polymorphism, thus selectively stabilizing polymorphs at conditions where they were previously inaccessible.

Using density functional theory calculations augmented by a smart-data machine learning approach (SAMPLE) we demonstrate how electric fields can be used to foster desired or even previously unseen polymorphs. Tetracyanoethylene (TCNE) on Cu(111) is an ideal test system because its work function can change by more than 3 eV for different polymorphs.