Influence of the donor and conjugation at D–π–A organic sensitizers for dye-sensitized solar cells: a first principle study

In this study, we designed perylene-based organic dye for D–π–A architecture. First, screening the well electron-rich and electron-deficient donor and π-spacer group for efficient dye sensitizer for DSSCs have been simulated using DFT and TD-DFT methods. The theoretical results have shown that the LUMO and HOMO energy levels of the design dyes can ensure a positive effect on the process of electron injection and dye regeneration. The main factors of short-circuit current density influence the light harvesting efficiency and the electron injection rate. On the other hand, electron dipole moment is controlled by the open circuit photovoltage, which improves higher-efficiency photovoltaic devices. The calculated results of the design dye reveal that dye D3 can be used as a potential sensitizer for DSSCs.