Influence of oligothiophene-functionalized co-sensitizer on the electron injection efficiency for multiple dye-TiO₂ interface

Co-sensitizer has been employed in dye-sensitized solar cells (DSSCs) to enhance light harvesting at organic/inorganic heterogeneous. Here, the multiple dyes@TiO₂ interface has been investigated by density functional theory simulations, to explore the role of varied oligothiophene-functionalized co-sensitizers on the electron injection efficiency. In presence of co-sensitizers, the simulated absorption spectra broaden with the increasing of the number of thiophene from 0, 1, to 2. Meanwhile, the co-sensitizer modifies the energy alignment of interface, and influences the electronic coupling between dye and TiO₂. Critically, the ratio of electron-hole recombination and electron injection rates k_rec/k_inj based on Marcus theory for both dye and co-sensitizer decrease significantly with increasing of the number of oligothiophene, resulting in the improved electron injection efficiency. Our result implies that the electron injection efficiency depends on the number of thiophene in co-sensitizer largely, and appropriate number plays an active role in tuning the electronic properties of hybrid heterostructure.