Quantum efficiency of the photo-induced electronic transfer in dye–TiO2 complexes

We present a method based on a time-dependent self-consistent density functional tight-binding (TD-DFTB) approach, able to predict the quantum efficiency of the photoinjection process in a dye–TiO2 complex from a fully atomistic picture. We studied the process of charge transfer of three systems with different dyes: catechol (CAT), alizarin (ALZ) and FSD101. Each system was excited with lasers of different energies in the range of 300–2500 nm, studying the efficiency of the induced charge transfer process at the incident energies. We show that the perturbation can produce either hole transfer or electron transfer from the dye to the nanoparticle, therefore affecting the efficiency of the charge transfer in the solar cell when illuminated by broadband radiation.