New organic dye-sensitized solar cells based on the D–A–π–A structure for efficient DSSCs: DFT/TD-DFT investigations

) values ranged from 0.69 to 1.06 eV, while the light-harvesting efficiency (LHE) values varied from 0.95 to 0.99. Indeed, this theoretical research could guide chemists to synthesize effective dyes for DSSCs.