Effects of fused thiophene Π-bridge on the electronic and optical properties of modified theaflavin natural dye

Syafri, Faozan Ahmad, Aditya Wibawa Sakti, Permono A. Putro, Alvius Tinambunan, Husin Alatas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Natural dye sensitizers are substances that are sensitive to light colour and can be classified into several classes based on their chemical structure. Theaflavin pigments are unexplored natural dyes used as light sensitizers derived from black tea waste. However, the efficiency of natural dye-sensitized solar cells (DSSC) is lower than that of synthetic ones. To increase the efficiency, an amine donor molecule, a thiophene bridge, and a cyanoacrylic acid anchoring group were added. This improvement was achieved by comparing the LHE values, absorption shifts towards the red spectrum, and electronic parameters before and after modification of the theaflavin structure. This study aimed to analyze the effect of a fused thiophene bridge on the colour pigment of theaflavin on the electronic and optical properties of DSSC. TDDFT was employed with the hybrid functional B3LYP and def2-SVP. The calculated results concluded that adding fused thiophene can shift the wavelength with a maximum value of 256 nm and an increase in LHE of 40%. The addition of five thiophenes can shift the absorption wavelength closer to the red spectrum and satisfy the electronic properties of the DSSC, and the number of electron donor and acceptor sites obeying the law of conservation of charge.

Original languageEnglish
Pages (from-to)367-378
Number of pages12
JournalMolecular Simulation
Volume50
Issue number5
DOIs
Publication statusPublished - 2024

Keywords

  • dye-sensitized solar cell
  • electronic and optical properties
  • Natural dye
  • theaflavin
  • thiophene π-bridge

ASJC Scopus subject areas

  • General Chemistry
  • Information Systems
  • Modelling and Simulation
  • General Chemical Engineering
  • General Materials Science
  • Condensed Matter Physics

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