SKM 2023 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 49: 2D Materials VII: Heterostructures (joint session O/CPP)

CPP 49.6: 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.