Dresden 2020 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 104: Topical Session: Data Driven Materials Science - Machine Learning Applications (joint session MM/CPP)

CPP 104.1: Talk

Thursday, March 19, 2020, 17:30–17:45, BAR 205

How polymorphism of adsorbate molecules determines the physical properties of metal/organic interfaces: a large scale study — •Johannes J. Cartus, Andreas Jeindl, Lukas Hörmann, and Oliver T. Hofmann — Institute of Solid State Physics, NAWI Graz, Graz University of Technology, Graz, Austria

The work function of metallic surfaces can be readily tuned via the interface dipole that emerges when adsorbing organic electron-donor or -acceptor molecules. Despite extensive research in the field and a wealth of experimental data available, it is presently still not possible to predict the magnitude of the dipole based on the choice of the interface materials alone. This is because molecular properties and the structure of adsorbate layers are rarely considered simultaneously, even though both are known to have great impact.

In this work, we present a systematic study of selected substrate/adsorbate combinations, for which we computationally determine the electronic structure of various surface polymorphs. This allows us to explore which kind of structures preferentially form for different molecule classes and directly relate them to the interface work function and other system properties.