Comparison between Benzothiadizole-Thiophene- and Benzothiadizole-Furan-Based D-A-π-A Dyes Applied in Dye-Sensitized Solar Cells: Experimental and Theoretical Insights.

Three novel donor-acceptor-π-acceptor-type compounds (WS5, WS6, and WS7) were synthesized and investigated in dye-sensitized solar cells (DSSCs) exploring the effect of conjugated linkers on device performance. The new dyes showed strong light-harvesting ability in the visible region with relatively high molar absorption coefficients (>21 800 M cm). This can be attributed to their intrinsic charge transfer (CT) from the arylamine to the acceptor group. Density functional theory (DFT) calculations revealed a favorable lowest unoccupied molecular orbital (LUMO) energy level, allowing efficient injection into the semiconductor conduction band after excitation. Upon application in DSSC devices, the WS5 dye containing 4,7-di(furan-2-yl)benzo[][1,2,5]thiadiazole as conjugated linker mediated the highest device power conversion efficiency (PCE) amounting to 5.5%. This is higher than that of the WS6-containing dye based on the 4,7-di(thiophen-2-yl)benzo[][1,2,5]thiadiazole linker (3.5%) and the WS7 dye based on the 4-(thiophen-2-yl)benzo[][1,2,5]thiadiazole linker (4.3%) under AM 1.5 G illumination. The present results show furan-based dye linker systems to have a significant potential for improving DSSC efficiencies.