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*

*この研究の対応する著者

研究成果: Article査読

抄録

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.

本文言語English
ページ(範囲)367-378
ページ数12
ジャーナルMolecular Simulation
50
5
DOI
出版ステータスPublished - 2024

ASJC Scopus subject areas

  • 化学一般
  • 情報システム
  • モデリングとシミュレーション
  • 化学工学一般
  • 材料科学一般
  • 凝縮系物理学

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