In DSSCs, the dye is typically an organic, molecular compound, or a coordination complex, which is responsible for light harvesting and electron transfer into the conduction band (CB) of a semiconductor electrode (typically TiO 2) to which it is chemically bonded.

Finally, the detailed studies on one of the dyes revealed an electrolyte–dye interaction, leading to a dramatic change of the dye properties when adsorbed on the TiO 2 surface. Moreover, we have identified some components in the I –/I 3 –-based electrolyte that causes dissociation of the ancillary ligand, i.e., TiO 2 photoelectrode bleaching. By analyzing the optical properties of the dyes and their solar cell performance, we can conclude that the presence of ancillary ligands with bulky substituents protects the Cu(I) metal center from solvent coordination constituting a critical factor in the design of efficient Cu(I)-based dyes. The DSSC photocurrent–voltage characteristics, incident photon-to-current conversion efficiency (IPCE) spectra, and calculated lowest unoccupied molecular orbital (LUMO) distributions collectively show a push–pull structural dye design, in which the ancillary ligand exhibits an electron-donating effect that can lead to improved solar cell performance. The performance of all complexes was assessed and rationalized on the basis of their respective ancillary ligand. The binding to the TiO 2 surface was studied by hard X-ray photoelectron spectroscopy for a bromine-containing complex, confirming the complex formation. A series of heteroleptic Cu(I) diimine complexes with different ancillary ligands and 6,6′-dimethyl-2,2′-bipyridine-4,4′-dibenzoic acid (dbda) as the anchoring ligand were self-assembled on TiO 2 surfaces and used as dyes for dye-sensitized solar cells (DSSCs).

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