Excitation Energy Transfer in Nanohybrid System of Organic Molecule and Inorganic Transition Metal Dichalcogenides Nanoflake
Abstract
Excitation energy transfer (EET) in an organic/inorganic nanohybrid system, composed of a single para-sexiphenyl (6P) molecule physisorbed on a finite-sized MoS2 nanoflake, is investigated theoretically. % The electronic structure of the MoS2 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 MoS2 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 MoS2 nanoflake, as well as the molecule's vertical distance and lateral position relative to the nanoflake.
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