Time-Dependent DFT Study of [Fe(CN)6]4 Sensitization of TiO2 Nanoparticles.

The article presents information on the time-dependent DFT study of [Fe(CN)6]4 sensitization of TiO2 nanoparticles. A key process in the operation of dye-sensitized photovoltaic solar cell devices is the charge injection from the dye molecule at the surface of the semiconductor nanoparticle to the conduction band states within the nanoparticle itself. On the basis of DFT and TDDFT calculations we have provided a detailed characterization of the electronic structure and absorption spectrum of the prototypical [Fe(CN)6]4ff 102 system.