Design New DSSC Dyes D–π′–A′–π–A Compounds Based on Isoindigo: A Theoretical Study

A theoretical study aimed to identify the most suitable π ′ bridge in a D–π ′ –A ′ –π–A type dye, where triphenylamine, thiophene, isoindigo, thiophene, and cyanoacrylic acid are fixed as the D, π ′ , A ′ , π, and A components, respectively. A system of compounds was created by replacing thiophene with eight other components. Based on density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT), their geometric structures and electronic properties were elucidated using the B3LYP level with the 6–311G(d) basis set. The results indicate that replacing the π ′ bridge with pyrrole and 4,4‐dimethyl‐4H‐cyclopenta[2,1‐b:3,4‐b ′ ]dithiophene yields remarkable outcomes.