Regensburg 2022 – scientific programme
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O: Fachverband Oberflächenphysik
O 50: Frontiers of Electronic Structure Theory: Focus on Artificial Intelligence Applied to Real Materials 2
O 50.5: Talk
Wednesday, September 7, 2022, 16:00–16:15, S054
Hybrid excitations at the interface between MoS2 monolayer and organic molecules from first-principle calculation — •Ignacio Gonzalez Oliva1, Fabio Caruso1,2, Pasquale Pavone1, and Claudia Draxl1 — 1Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin, Germany — 2Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität zu Kiel, 24118 Kiel, Germany
Hybrid materials composed of organic and two dimensional (2D) inorganic semiconductors are receiving increasing attention due to the interesting physical processes happening at the interface. We present a first-principles investigation of the electronic and optical properties of hybrid organic-inorganic interfaces consisting of a MoS2 monolayer and the π-conjugate molecules pyrene and pyridine. Employing the G0W0 approximation to obtain the quasi-particle band structures, and solving the Bethe-Salpeter equation, we compute the absorption spectra. The latter reveal intralayer excitons on the MoS2 side, and also hybrid as well as charge-transfer excitons at the interface. Our findings indicate that hybrid systems consisting of semiconducting transition-metal dichalcogenides and organic π-conjugate molecules can host a rich variety of optical excitations and thus provide a promising venue to explore exciton physics in low dimensionality.