Design, Electron Transfer Process, and Opto-Electronic Property of Solar Cell Using Triphenylamine-Based D-π-A Architectures

A series of D-π-A type dyes were designed based on the experimentally synthesized A1 by introducing different functional groups on the donor and π-spacer, and the optical and electrical properties were calculated by using density functional theory (DFT) and time-dependent DFT (TD-DFT). P1–P6 present highest light harvesting efficiency (LHE), driving force of electron injection ([Formula: see text]), reorganization energy ([Formula: see text]) and [Formula: see text]. These critical parameters have a close relationship with the short-circuit current density ([Formula: see text]) and open-circuit photovoltage ([Formula: see text]), and lead to P1–P6 will exhibit higher efficiency. D4 also exhibit superior properties in the driving force of electron injection ([Formula: see text]), reorganization energy ([Formula: see text]), which will lead to a higher short-circuit current density ([Formula: see text]). We hope that these results will be helpful for experiments to synthesize new and highly efficient dyes.