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O: Fachverband Oberflächenphysik

O 18: Poster: 2D Materials I

O 18.6: Poster

Monday, March 27, 2023, 18:00–20:00, P2/EG

Electronic structure of benzene on MoS2 — •Jan-Phillip Topmöller and Michael Rohlfing — Institute of solid state theory, Münster, Germany

TMDCs show great potential in terms of their applicability in optical electronics. Due to their large surface, molecules can easily bind to the TMDC, which might affect its electronic properties. We investigate benzene as such a molecule because it is a small, prototypical one.

We use DFT (LDA, GGA) and DFT-D3 to determine the most stable adsorption position of benzene on MoS2. Subsequently, we use many body perturbation theory to calculate the electronic structure of the adsorbate system and its individual components (MoS2 and the benzene molecule). For example, we find that the HOMO-LUMO of the benzene molecule decreases from 10.5eV by 2.07eV when considering the screening of the monolayer.