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 ( Δ G i n j e c t ), reorganization energy ( Δ G r e g ) and e V O C . These critical parameters have a close relationship with the short-circuit current density ( J S C ) and open-circuit photovoltage ( V O C ), and lead to P1–P6 will exhibit higher efficiency. D4 also exhibit superior properties in the driving force of electron injection ( Δ G i n j e c t ), reorganization energy ( Δ G r e g ), which will lead to a higher short-circuit current density ( J S C ). We hope that these results will be helpful for experiments to synthesize new and highly efficient dyes