Semiconductor quantum dots (QDs) functionalized by metal-organic dyes promise grate potentials in various applications, including photocatalysis and photovoltaics. However, their photoexcited dynamics are strongly affected by dot-dye interactions, information on which is scarce. We have utilized density functional theory (DFT) and time dependent DFT (TDDFT) to study photophysical properties of magic size QD of different composites (CdSe, ZnO, and PbSe) and Ru(II)-bipyridine-complex attached to the dot surface through the carboxyl group. Independent on its attachment and the QD type, the Ru(II)-complex introduces additional unoccupied states close to the edge of the QD's conduction band. These states originate from bipyridine ligands, while orbitals associated with Ru(II) are deep inside in the QD's valence band. Our calculations confirm a possibility of efficient electron transfer from the photoexcited dye to the QD. However, the hole transfer from the photoexcited QD to the complex is hindered.

Electronic structure and absorption spectra of semiconductor quantum dots functionalized by Ru-bipyridine complexes

244th National Meeting (2012)

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