Regensburg 2022 – wissenschaftliches Programm

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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: Vortrag

Mittwoch, 7. September 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 Caruso^1,2, 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.