Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells
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 bri...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2018-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2018/4764830 |
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| author | Hongbo Wang Qian Liu Dejiang Liu Runzhou Su Jinglin Liu Yuanzuo Li |
| author_facet | Hongbo Wang Qian Liu Dejiang Liu Runzhou Su Jinglin Liu Yuanzuo Li |
| author_sort | Hongbo Wang |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-04e9eda92eeb438d94e60b29d8f011dc |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2018-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-04e9eda92eeb438d94e60b29d8f011dc2025-02-03T01:21:20ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2018-01-01201810.1155/2018/47648304764830Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar CellsHongbo Wang0Qian Liu1Dejiang Liu2Runzhou Su3Jinglin Liu4Yuanzuo Li5College of Science, Northeast Forestry University, Harbin, Heilongjiang 150040, ChinaDepartment of Applied Physics, Xi’an University of Technology, Xi’an 710054, ChinaLife Science College, Jiamusi University, Jiamusi, Heilongjiang 154007, ChinaCollege of Science, Northeast Forestry University, Harbin, Heilongjiang 150040, ChinaCollege of Science, Jiamusi University, Jiamusi, Heilongjiang 154007, ChinaCollege of Science, Northeast Forestry University, Harbin, Heilongjiang 150040, ChinaThree 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.http://dx.doi.org/10.1155/2018/4764830 |
| spellingShingle | Hongbo Wang Qian Liu Dejiang Liu Runzhou Su Jinglin Liu Yuanzuo Li Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells International Journal of Photoenergy |
| title | Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells |
| title_full | Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells |
| title_fullStr | Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells |
| title_full_unstemmed | Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells |
| title_short | Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells |
| title_sort | computational prediction of electronic and photovoltaic properties of anthracene based organic dyes for dye sensitized solar cells |
| url | http://dx.doi.org/10.1155/2018/4764830 |
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