paper

Excitation Energy Transfer in Nanohybrid System of Organic Molecule and Inorganic Transition Metal Dichalcogenides Nanoflake

arXiv:2601.14571

Abstract

Excitation energy transfer (EET) in an organic/inorganic nanohybrid system, composed of a single \textit{para}-sexiphenyl (6P) molecule physisorbed on a finite-sized MoS $_{2}$ nanoflake, is investigated theoretically. % The electronic structure of the MoS $_{2}$ nanoflake is described by using an 11-band tight-binding model, in which edge states are passivated with H atoms to restore a well-defined bandgap. % Within a configuration-interaction scheme, excitonic states are constructed and, for computational efficiency, approximated by uncorrelated electron-hole pairs in the relevant high-energy window. % The EET rates are evaluated via Fermi's golden rule, incorporating Coulomb coupling, thermal broadening, and spectral overlap between the molecular excitation and the MoS $_{2}$ nanoflake's electron-hole pairs. % Our results reveal that energy transfer from the molecule to the nanoflake is the dominant process, and its efficiency depends strongly on the size of the MoS $_{2}$ nanoflake, as well as the molecule's vertical distance and lateral position relative to the nanoflake.