We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.
The rational design of high-performance yet low-cost counter electrodes (CEs) with exceptional catalytic activity for the I−/I3− redox couple and excellent corrosion resistance is of great importance for dye-sensitized solar cells (DSSCs).