Computational Study of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells: Effects of Auxiliary Electron Donors
| Autor: | Yin-Bu Mao, Wei-Qiang Zhu, Da-Zhi Tan, Yong-Gang Chen, Wen-Jie Fan, Yi-Zhi Chang |
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| Rok vydání: | 2020 |
| Předmět: |
010302 applied physics
chemistry.chemical_classification Anthracene Materials science Carbazole 02 engineering and technology Electron acceptor 021001 nanoscience & nanotechnology Condensed Matter Physics Photochemistry 01 natural sciences Electronic Optical and Magnetic Materials Photoexcitation chemistry.chemical_compound Dye-sensitized solar cell chemistry 0103 physical sciences Indoline Materials Chemistry Moiety Density functional theory Electrical and Electronic Engineering 0210 nano-technology |
| Zdroj: | Journal of Electronic Materials. 49:6317-6324 |
| ISSN: | 1543-186X 0361-5235 |
| DOI: | 10.1007/s11664-020-08447-6 |
| Popis: | A series of anthracene-based organic dyes with different auxiliary electron donors (diarylamine, carbazole, and indoline) were computationally studied for applications in dye-sensitized solar cells. Density functional theory (DFT) and time-dependent DFT were conducted to reveal electronic and optical properties of 2H-benzophenanthrothienobenzophenanthrothiophene (BPT2) dyes and dye/(TiO2)46 interfaces. Our calculations reveal that all BPT2 dyes show strong light harvesting performance in the red region (620 nm) and a relatively weak optical absorption around 350 nm of the UV–visible spectrum, which is consistent with experimental findings. The intramolecular photoexcitation mainly occurs between the BPT2 unit and the electron acceptor, so the selection of ancillary donors has little influence on the optical properties of the main absorption peak. The introduction of polycyclic aromatic BPT2 moiety to replace the phenyl unit leads to a notably broadened spectrum and a 170-nm redshift in the adsorption peak. Our results are helpful for the molecular design of novel BPT2-based organic dyes for future dye-sensitized solar cells optimizations. |
| Databáze: | OpenAIRE |
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