We present a first-principles investigation of the electronic and optical properties of hybrid organic-inorganic interfaces consisting of MoS2 monolayer and the π-conjugate molecules pyrene and pyridine. For both hybrid systems, the quasi-particle band structure obtained from the G0W0 approximation shows -- in contrast to density-functional theory -- level alignment of type II, owing to the mutual dynamical screening of the interface constituents. Ab initio calculations of the absorption spectrum based on the Bethe-Salpeter equation reveal besides intra-layer excitons on the MoS2 side, hybrid as well as charge-transfer excitons at the interface. These 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 many-body interactions and exciton physics in low dimensionality.
@article{arxiv.2112.08054,
title = {Hybrid excitations at the interface between a MoS$_2$ monolayer and organic molecules: a first-principles study},
author = {Ignacio Gonzalez Oliva and Fabio Caruso and Pasquale Pavone and Claudia Draxl},
journal= {arXiv preprint arXiv:2112.08054},
year = {2021}
}