(D–π–A)₂–π–D–A type ferrocenyl bisthiazole linked triphenylamine based molecular systems for DSSC: synthesis, experimental and theoretical performance studies

Abstract

We have designed and synthesized ferrocenyl (donor) bisthiazole linked triphenylamine (donor) based donor-π-acceptor-π-donor-acceptor (D-π-A)-π-D-A type dyes D1 and D2 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 on D1 and D2 exhibit power conversion efficiencies (PCE) of 6.33% and 5.03%, respectively. The higher PCE value of the D1 based DSSC is attributed to its enhanced short-circuit current (J) and open-circuit current (V) and fill factor (FF) values because of the strong binding of the anchoring cyanoacrylic acid with the TiO surface as compared to the dicyanovinyl unit in D2. Time dependent density functional theory (TD-DFT) calculations at B3LYP level on dyes D1 and D2 were performed, which reveal that both dyes show HOMO-1 → LUMO as a major transition. Computational photovoltaic calculations also reveal that dye D1 has better electron injection (ΔG) from E to the conduction band (CB) of TiO as compared to dye D2, which is in good agreement with experimental results.

The dependence of oxygen sensitivity on the molecular structures of Ir(iii) complexes and their application for photostable and reversible luminescent oxygen sensing

“…Carbazole and triphenylamine moieties have drawn a wide range of attention in organic light-emitting diodes (OLEDs) [34][35][36][37][38] and dye-sensitized solar cells (DSSCs) due to intriguing properties of high light-to-electrical energy conversion efficiencies, strong electron-donating nature and good hole-transporting abilities. [39][40][41] Herein, we report a systematic quantication and analysis of the dependence of oxygen sensitivity on the molecular structure of OSPs by the modication of traditional Ir(III) complex Ir(ppy) 3 with 4-(diphenylamino)phenyl (TPA), 4-(9H-carbazol-9-yl)phenyl (Cz1), and 9-phenyl-9H-carbazol-3-yl (Cz2) moieties. Molecular structures and synthetic routes of IrC1, IrC2, IrC3 and Ir(ppy) 3 were illustrated in Scheme 2.…”

Electronic Structures and Catalytic Activities of Niobium Oxides as Electrocatalysts in Liquid‐Junction Photovoltaic Devices

“…The calculated work functions for TT‐Nb 2 O 5 (010) and M‐NbO 2 (001) are 5.7 and 4.2 eV, respectively. The E f of M‐NbO 2 is 0.6 eV higher than the I 3 − /I − equilibrium potential (−4.8 eV),[37a,40] indicating that it has the ability to spontaneously reduce I 3 − into 3I − , whereas for TT‐Nb 2 O 5 , the E f for TT‐Nb 2 O 5 is 0.9 eV lower than the I 3 − /I − equilibrium potential, which means its catalytic activity for IRR is hindered by the large potential barrier.…”

Experimental and Theoretical Investigation of the Photoelectrical Properties of Tetrabromophenol Blue- and Bromoxylenol Blue-Based Solar Cells

“…[44]. Absorption spectrums (UV-Vis) are calculated using the TD-DFT method [45][46][47] with PBEPBE/6-311G(d, p), which the result shows a closed trend with the experiment for small dendrimer system in comparison with calculations of B3LYP and Cam-B3LYP (see Table S1). Fluorescence spectroscopy of Tetrabromophenol blue and Bromoxylenol blue is simulated by TD-PBEPBE/6-311G(d, p) and TD-CAM-B3LYP/6-311G(d, p).…”