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O: Fachverband Oberflächenphysik

O 102: Poster Session VIII: Organic molecules on inorganic substrates: electronic, optical and other properties IV

O 102.4: Poster

Donnerstag, 4. März 2021, 13:30–15:30, P

Orientation Dependent Charge Transfer: Heptacene on Coinage Metals — •Andreas Windischbacher¹, Thomas Georg Boné¹, Marie Sophie Sättele², Holger F. Bettinger², Heiko Peisert², Thomas Chassé², Georg Koller¹, and Peter Puschnig¹ — ¹University of Graz, Graz, Austria — ²University of Tübingen, Tübingen, Germany

Over the past decade, pi-conjugated, aromatic molecules have gained increased attention in material science as their electron donating or accepting nature can be exploited to tune the charge rearrangement in hybrid organic-inorganic systems. Major research efforts have been directed towards the description of effects related to this electron transfer between a surface and its adlayer, often focusing on the metal's workfunction and the adsorbate's electron affinity.

In our contribution, we want to demonstrate the decisive impact of the adsorbate orientation on the charge transfer properties of a molecule-metal interface. We utilize density functional calculations to simulate the adsorption of heptacene, seven linearly fused benzene rings, on coinage metal surfaces M(110), M=Ag, Cu. Considering various adsorption configurations and unit cells, we elucidate the electronic structures of our systems, observing an unusually strong dependence on the orientation of the molecule. Complementary photoemission experiment data confirm the theoretical predictions.