Related Experiment Video
Updated: Jan 12, 2026

Integrating a Triplet-triplet Annihilation Up-conversion System to Enhance Dye-sensitized Solar Cell Response to Sub-bandgap Light
Published on: September 12, 2014
Theoretical design and analysis of D-π-A-A' organic dyes for enhanced efficiency in DSSCs by modifying donor (D) and
Smiti Rani Bora1, Banashmita Barman1, Dhruba Jyoti Kalita1
1Department of Chemistry, Gauhati University Guwahati-781014 India dhrubajyoti.kalita@gauhati.ac.in.
Abstract:
This study presents a comprehensive investigation of ten different dyes using DFT and TD-DFT calculations. The dyes feature a D-π-A-A' architecture with a thiophene π-bridge, cyanoacrylic acid serving as both an electron-acceptor and anchoring group, and a selection of electron-donor and electron-acceptor moieties. The electron-donor moieties explored include coumarin (COU), triphenylamine (TPA), indoline (IN), carbazole (CAR), diphenylamine (DPA), tetrahydroquinoline (THQ), triazatruxene (TAT), azulene (AZ), and julolidine (JUD). Besides, the electron-acceptor moieties consist of quinoline (QN), [1,2,5]thiadiazole[3,4-c]pyridine (PY), phthalimide (PTM), benzothiadiazole (BTZ), naphthalenediimide (NDI), benzothiazole (BZ), and pyridoquinazolinone (PYQ). The dyes are labeled with the following designations: COU-QN, TPA-PY, IN-PTM, CAR-BTZ, DPA-NDI, THQ-BZ, TAT-BZ, TPA-PYQ, AZ-QN, and JUD-BTZ. Among these dyes, TPA-PYQ shows the lowest Δ H-L value of 1.674 eV, which decreases further to 1.281 eV upon binding with the Ti5O10 cluster. Band-alignment plots indicate that all dyes have GSOP values below the redox potential of the I-/I3 - electrolyte (i.e., -4.85 eV), while their ESOP values are generally above the TiO2 conduction band (i.e., -4.05 eV), with the exception of AZ-QN. The negative adsorption energies suggest effective chemisorption of the dye-clusters on the TiO2 surface, facilitating electron transfer from the dye's LUMO to the conduction band of TiO2. Additionally, absorption studies reveal that the λ max of the dyes shifts towards the red region when complexed with Ti5O10. Dye-clusters such as JUD-BTZ-Ti5O10, TPA-PY-Ti5O10, and TPA-PYQ-Ti5O10, with lower E b values, exhibit enhanced exciton dissociation and charge transfer, leading to improved performance. These findings suggest that the designed dyes may act as promising candidates for the development of dye-sensitized solar cells (DSSCs).
More Related Videos
06:25Step-by-Step Guide for Harnessing Organic Light Emitting Diodes by Solution Processed Device Fabrication of a TADF Emitter
Published on: November 7, 2025
08:51Scale-up Chemical Synthesis of Thermally-activated Delayed Fluorescence Emitters Based on the Dibenzothiophene-S,S-Dioxide Core
Published on: October 24, 2017
Related Concept Videos
Aryldiazonium Salts to Azo Dyes: Diazo Coupling
Diels–Alder Reaction Forming Cyclic Products: Stereochemistry
[4+2] Cycloaddition of Conjugated Dienes: Diels–Alder Reaction
Diels–Alder Reaction: Characteristics of Dienes
Characteristics of the diene
Conformation
The simplest example of a diene is 1,3-butadiene, an acyclic conjugated π system. At room temperature, the molecule exists as a mixture of s-cis and s-trans conformers by virtue of rotation around the carbon–carbon single bond. Although the s-trans isomer is more stable,...
UV–Vis Spectroscopy: Woodward–Fieser Rules
UV–Vis Spectroscopy of Conjugated Systems
One of the factors influencing λmax is the extent of conjugation in...