Density functional theory study on dye-sensitized solar cells using oxadiazole-based dyes

Density functional theory (DFT) and time-dependent DFT(TD-DFT) modeling techniques are used to conduct a computational study of the geometry and electronic structure of oxadiazole-based organic sensitizers. A DFT study on the thermodynamic aspects of the charge transport processes associated with dye-sensitized solar cells (DSSCs) suggests that the system with 1,2,4-oxadiazole has a balance among the different crucial factors and may result in the highest incident photon to charge carrier efficiency. The dye?(TiO₂)₈ anatase clusters were also simulated to illustrate the electron injection efficiency at the interface. This study provides basic understanding of the impact of molecular design on the performance of oxadiazole dyes in DSSCs.