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O: Fachverband Oberflächenphysik

O 61: Organic molecules on inorganic substrates: electronic, optical and other properties II

O 61.6: Vortrag

Mittwoch, 11. März 2026, 16:15–16:30, HSZ/0201

Quasiparticle level alignment in anthracene-MoS₂ heterostructures — •Hsin-Mei Ho, Michael Lorke, and Peter Kratzer — Faculty of Physics, University of Duisburg-Essen, Lotharstr. 1, 47057 Duisburg, Germany

Stacking atomically thin materials through van der Waals (vdW) interaction has opened a new paradigm for fundamental and applied sciences. While preserving the advantages of individual components, heterostructures are predicted to exhibit emergent properties at the interfaces. In the presence of external perturbations, since the behavior of a hybrid system is strongly related to the electronic band structure, it is of interest to find a methodology beyond the ground-state formalism of density functional theory (DFT). In this work, we begin with DFT calculations and consider the organic-inorganic heterostructures composed of anthracene molecules on monolayer MoS₂. Motivated by studies on the crystallinity of organic films, interfacial configurations with different coverage and orientation of anthracene are investigated. We find that both the bandgap values and band offsets are sensitive to whether the molecules are closely packed and whether they adopt perpendicular or parallel orientations on MoS₂. Whereas DFT predicts type-II level alignment, inclusion of quasi-particle corrections via the GW approximation yields type-I alignment. These findings highlight the importance of level-alignment predictions for interpreting experiments and for guiding the design of organic-TMDs heterostructures.

Keywords: Oligoacenes; GW approximation; Heterostructures; DFT calculations; TMDC