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SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 74: 2D Materials IV: Heterostructures (joint session O/CPP)

O 74.6: Vortrag

Donnerstag, 30. März 2023, 11:45–12:00, GER 37

Density functional theory studies of Anthracene on MoS2 — •Gérald Kämmerer and Peter Kratzer — Faculty of Physics, University of Duisburg-Essen

Thin layers of MoS2 are attractive as transparent contacts on organic semiconductors, e.g., oligoacene. As a model for molecules with a delocalized system of π-bonds, we investigate the physisorption of a monolayer of anthracene (C14H10) on a MoS2 single layer using density functional theory. The calculations were carried out with the FHI-Aims code with different functionals. Van der Waals interactions are described by a pairwise potential of the Tkatchenko-Scheffler type or by a many-body dispersion technique. We determine structural properties and can identify the relative position of the molecular HOMO and LUMO (Π and Π*) orbital concerning the band edges of MoS2. These results can help find the type of band alignment between MoS2 and an anthracene molecular crystal, as well as the binding energy of the molecule on the surface. The financial support by DFG within CRC 1242 (Project B 02) and computation time on the MagnitUDE supercomputer system are gratefully acknowledged.

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