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O: Fachverband Oberflächenphysik

O 15: Organic Molecules on Inorganic Substrates II: Electronic, Optical and other Properties

O 15.7: Talk

Monday, March 18, 2024, 16:30–16:45, MA 043

Electronic structure of acenes 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 acenes as a prototypical class of molecule.

We use DFT (GGA) and DFT-D3 to determine the most stable adsorption position of the smallest acenes like benzene, naphthalene and anthracene 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 molecule) in order to investigate the effect of the molecule on the MoS2 electronic and optical spectrum.

Keywords: TMDC; theory; acenes; MoS2; adsorption