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- Title
Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells.
- Authors
Wang, Hongbo; Liu, Qian; Liu, Dejiang; Su, Runzhou; Liu, Jinglin; Li, Yuanzuo
- Abstract
Three kinds of anthracene-based organic dyes for dye-sensitized solar cells (DSSCs) were studied, and their structures are based on a push–pull framework with anthracenyl diphenylamine as the donor connected to a carboxyphenyl or carboxyphenyl-bromothiazole (BTZ) as the acceptor via an acetylene bridge. The photoelectric properties of the three dyes were investigated using density functional theory (DFT). The simulations indicate that the improvement of anthracene-based dyes (the addition of BTZ and the change of alkyl groups to alkoxy chains) can reduce the energy gap and produce a red shift. This structural modification also improves the light capturing and the electron injection capability, making it excellent in photoelectric conversion efficiency (PCE). In addition, twelve molecules have been designed to regulate photovoltaic performance.
- Subjects
DYE-sensitized solar cells; ORGANIC dyes; ANTHRACENE; PREDICTION models; DIPHENYLAMINE
- Publication
International Journal of Photoenergy, 2018, p1
- ISSN
1110-662X
- Publication type
Article
- DOI
10.1155/2018/4764830