LAUSR

Abstract Two new D-π-A-structured dyes (SGT-160 and SGT-161) with the extension of π-conjugation in the acceptor unit have been designed and synthesized to modulate LUMO energy levels and to investigate the photophysical and electrochemical properties as well as cell performances. Based on a reference dye of SGT-130 as a platform of donor-π-bridge-BTD-phenyl-acceptor sensitizers, ethynylphenylene (T-Ph) and 2-ethynylthiophene (T-Th) moieties as an auxiliary π-spacer were introduced to replace the traditional phenylene (Ph) moiety for SGT-160 and SGT-161, respectively. It was found that the insertion of an additional ethynyl moiety into the BTD-Ph acceptor unit significantly enhanced the light-harvesting capability by extending the absorption bands and intensifying the molar absorptivity. Moreover, the π-extension in the acceptor part was beneficial for stabilizing the LUMO energy levels. The density functional theory (DFT) calculations and the partial density of states (PDOS) suggest that the variation of acceptor units affects the electronic transition between the major orbitals of the dyes. As a result, dye-sensitized solar cells (DSSCs) based on SGT-160 with a chenodeoxycholic acid (CDCA) co-adsorbent exhibited high power conversion efficiencies (PCEs) of 10.28%, while DSSCs based on SGT-161 and SGT-130 showed moderate PCEs of 8.05% and 10.06%, respectively.