(D–π–A)2–π–D–A type ferrocenyl bisthiazole linked triphenylamine based molecular systems for DSSC: synthesis, experimental and theoretical performance studies. Issue 13 (16th March 2017) - Maragani, Ramesh
Abstract : We have designed and synthesized ferrocenyl (donor) bisthiazole linked triphenylamine (donor) based (D–π–A)2 –π–D–A type dyesD1 andD2 for DSSCs. Abstract : We have designed and synthesized ferrocenyl (donor) bisthiazole linked triphenylamine (donor) based donor–π–acceptor–π–donor–acceptor (D–π–A)2 –π–D–A type dyesD1 andD2 by using Pd-catalyzed Sonogashira cross-coupling and Knoevenagel condensation reactions. Their photophysical, electrochemical and computational studies reveal strong donor–acceptor interaction. Dye sensitized solar cells (DSSCs) based onD1 andD2 exhibit power conversion efficiencies (PCE) of 6.33% and 5.03%, respectively. The higher PCE value of theD1 based DSSC is attributed to its enhanced short-circuit current ( J sc ) and open-circuit current ( V oc ) and fill factor (FF) values because of the strong binding of the anchoring cyanoacrylic acid with the TiO2 surface as compared to the dicyanovinyl unit inD2 . Time dependent density functional theory (TD-DFT) calculations at B3LYP level on dyesD1 andD2 were performed, which reveal that both dyes show HOMO−1 → LUMO as a major transition. Computational photovoltaic calculations also reveal that dyeD1 has better electron injection (Δ G inject ) from E LUMO to the conduction band (CB) of TiO2 as compared to dyeD2, which is in good agreement with experimental results.