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

A series of D-pi-A type dyes were designed based on the experimentally synthesized Al by introducing different functional groups on the donor and pi-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 (Delta G(inject)), reorganization energy (Delta G(reg)) and eV(OC). These critical parameters have a close relationship with the short-circuit current density (J(SC)) and open-circuit photovoltage (V-OC), and lead to P1-P6 will exhibit higher efficiency. D4 also exhibit superior properties in the driving force of electron injection (Delta G(inject)) reorganization energy (Delta G(reg)), which will lead to a higher short-circuit current density (J(SC)). We hope that these results will be helpful for experiments to synthesize new and highly efficient dyes.