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O: Fachverband Oberflächenphysik

O 80: Organic Molecules on Inorganic Substrates: Electronic, Optical and Other Properties I

O 80.7: Vortrag

Donnerstag, 20. März 2025, 12:00–12:15, H4

Electronic structure of molecular and crystalline benzene on an MoS₂ monolayer — •Jan-Phillip Topmöller and Michael Rohlfing — Institute of Solid State Theory, University of 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 and affect its electronic properties. Here we investigate molecular benzene and its bulk crystal as prototypical systems.

We use DFT (GGA) and DFT-D3 to determine the most stable adsorption position of both the molecule and the bulk crystal on MoS₂. Subsequently, we use many body perturbation theory to calculate the electronic spectrum of the adsorbate system and its individual components (MoS₂ and the benzene molecule/crystal) in order to investigate the effect of the molecule on the MoS₂ electronic and optical spectrum.

Keywords: TMDC; theory; benzene; MoS2; adsorption