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Modification of D–A–π–A Configuration toward a High‐Performance Triphenylamine‐Based Sensitizer for Dye‐Sensitized Solar Cells: A Theoretical Investigation
Author(s) -
Tarsang Ruangchai,
Promarak Vinich,
Sudyoadsuk Taweesak,
Namuangruk Supawadee,
Kungwan Nawee,
Jungsuttiwong Siriporn
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402458
Subject(s) - triphenylamine , moiety , acceptor , photochemistry , chemistry , absorption spectroscopy , absorption (acoustics) , dye sensitized solar cell , thiophene , materials science , stereochemistry , organic chemistry , physics , optics , electrode , electrolyte , composite material , condensed matter physics
Abstract In an attempt to shed light on how the addition of a benzothiadiazole (BTD) moiety influences the properties of dyes, a series of newly designed triphenylamine‐based sensitizers incorporating a BTD unit as an additional electron‐withdrawing group in a specific donor–acceptor–π‐acceptor architecture has been investigated. We found that different positions of the BTD unit provided significantly different responses for light absorption. Among these, it was established that the further the BTD unit is away from the donor part, the broader the absorption spectra, which is an observation that can be applied to improve light‐harvesting ability. However, when the BTD unit is connected to the anchoring group a faster, unfavorable charge recombination takes place; therefore, a thiophene unit was inserted between these two acceptors, providing redshifted absorption spectra as well as blocking unfavorable charge recombination. The results of our calculations provide valuable information and illustrate the potential benefits of using computation‐aided sensitizer design prior to further experimental synthesis.