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We present a first-principles investigation of the electronic and opticalproperties of hybrid organic-inorganic interfaces consisting of MoS$_2$monolayer and the $\pi$-conjugate molecules pyrene and pyridine. For bothhybrid systems, the quasi-particle band structure obtained from the $G_0W_0$approximation shows -- in contrast to density-functional theory -- levelalignment of type II, owing to the mutual dynamical screening of the interfaceconstituents. $\textit{Ab initio}$ calculations of the absorption spectrumbased on the Bethe-Salpeter equation reveal besides intra-layer excitons on theMoS$_2$ side, hybrid as well as charge-transfer excitons at the interface.These findings indicate that hybrid systems consisting of semiconductingtransition-metal dichalcogenides and organic $\pi$-conjugate molecules can hosta rich variety of optical excitations and thus provide a promising venue toexplore many-body interactions and exciton physics in low dimensionality.

Hybrid excitations at the interface between a MoS$_2$ monolayer and organic molecules: a first-principles study