The influence of the shape and configuration of sensitizer molecules on the efficiency of DSSCs: a theoretical insight

The sensitizer is an active component of dye sensitized solar cell (DSSC) technology, which is highly influential for the performance of DSSCs. The present study attempts to investigate the relationship between the shape of the sensitizer molecule and efficiency of DSSCs. Specifically, 17 different structures were investigated, and classified into four categories based on the shape of the dye molecule, namely L-shaped (linear), V-shaped, X-shaped and Y-shaped, and into two different categories based on the donor moiety. The five of studied structures contained a triphenylamine (TPA) donor moiety, and twelve structures contained carbazole (CAR) donor moiety. Parameters related to the performance of DSSCs such as absorption spectra, intramolecular charge transfer indices, frontier molecular orbitals, light harvesting efficiency, excited-state lifetime, exciton binding energy, electrostatic potential, charge transfer and electron injection ability were studied using results obtained from electronic structure calculations. The analysis of these various parameters showed that the linear-shaped and V-shaped sensitizers possess better photon absorption ability, and the V-shaped structure is best suited shape for applications in high performance DSSCs.