Theoretical Study of Effects of Anchoring Groups on Photovoltaic Properties of a Triarylamine-Based p-Type Sensitizer.

The effects of anchoring groups on triarylamine-based p-type dyes were studied by substituting the strong electron-withdrawing carboxyl group with the weak electron-withdrawing pyridyl and the electron-rich catechol groups. Judged by the index , the charge separation would be improved greatly when the carboxyl group of is replaced by the pyridyl or catechol groups. Although carboxyl as an anchoring group lowers the HOMO energy and facilitates the hole injection in comparison with pyridyl and catechol groups, the weak electron-withdrawing pyridyl and the electron-rich catechol groups facilitate the charge separation.

Design of high performance p-type sensitizers with pyridinium derivatives as the acceptor by theoretical calculations.

Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. The optimized molecular structures, electronic and optical properties were investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The results showed that the properties of the dyes can be tuned by the introduction of the different electron-withdrawing groups to the N atom in the pyridinium acceptor.

Novel metal-free organic dyes possessing fused heterocyclic structural motifs for efficient molecular photovoltaics.

Reported herein are six novel metal free organic dyes such as PCA1-PCA3 and PCTA1-PCTA3 featuring fused heterocyclic structural motifs such as phenothiazine and alkylcarbazole. Photophysical/electrochemical properties and nanocrystalline TiO based dye-sensitized solar cell performance of the same have been investigated. Electronic distribution within the molecules has been determined through a computational approach.