Using density functional theory (DFT) and time dependent (TDDFT), we studied electronic structure and absorption spectra of PbSe and ZnO quantum dots (QDs) functionalized by Ru(II)-trisbipyridine derivatives. The strongest QD-complex interaction is provided via the bridging attachment of Ru(II)-complex to the QD via carboxylic linker, where each oxygen was bound to one metal atom (Pb or Zn) on the QD surface. Independent on attachment (1 nm systems), the lowest absorption peak originates from Ru(II)-complex and is well separated from the next peak of the QD. For 2 nm functionalized PbSe QDs, the first absorption peak belongs to the QD, while the next peak overlaps with the dye's transitions. Photoexcitation cannot be specified either for the QD or Ru-complex in this case and charge transfer cannot be controlled. Independent of the type and size of the QD, the complex introduces orbitals deep inside in the valence band of the QD.

Theoretical insights into optoelectronic properties of quantum dots functionalized by Ru(II) complexes

245th National Meeting (2013)

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