Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study
Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations were carried out to study the ground state geometries, electronic structures, and absorption spectra of 4-(cyanomethyl)benzoic acid based dyes (AG1 and AG2) used for dye-sensitized solar cells (DSSCs)....
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| Format: | Article |
| Language: | English |
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Wiley
2015-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2015/402746 |
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| author | Yuehua Zhang Penghui Ren Yuanzuo Li Runzhou Su Meiyu Zhao |
| author_facet | Yuehua Zhang Penghui Ren Yuanzuo Li Runzhou Su Meiyu Zhao |
| author_sort | Yuehua Zhang |
| collection | DOAJ |
| description | Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations were carried out to study the ground state geometries, electronic structures, and absorption spectra of 4-(cyanomethyl)benzoic acid based dyes (AG1 and AG2) used for dye-sensitized solar cells (DSSCs). The excited states properties and the thermodynamical parameters of electron injection were studied. The results showed that (a) two dyes have uncoplanar structures along the donor unit and conjugated bridge space, (b) two sensitizers exhibited intense absorption in the UV-Vis region, and (c) the excited state oxidation potential was higher than the conduction band edge of TiO2 photoanode. As a result, a solar cell based on the 4-(cyanomethyl)benzoic acid based dyes exhibited well photovoltaic performance. Furthermore, nine dyes were designed on the basis of AG1 and AG2 to improve optical response and electron injection. |
| format | Article |
| id | doaj-art-1d4df177e68e4c149b88b387b57bfbae |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2015-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-1d4df177e68e4c149b88b387b57bfbae2025-02-03T06:11:24ZengWileyJournal of Chemistry2090-90632090-90712015-01-01201510.1155/2015/402746402746Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT StudyYuehua Zhang0Penghui Ren1Yuanzuo Li2Runzhou Su3Meiyu Zhao4College of Science, Jiamusi University, Jiamusi, Heilongjiang 154007, ChinaCollege of Science, Jiamusi University, Jiamusi, Heilongjiang 154007, ChinaCollege of Science, Northeast Forestry University, Harbin, Heilongjiang 150040, ChinaCollege of Science, Northeast Forestry University, Harbin, Heilongjiang 150040, ChinaInstitute of Theoretical Simulation Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, ChinaDensity functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations were carried out to study the ground state geometries, electronic structures, and absorption spectra of 4-(cyanomethyl)benzoic acid based dyes (AG1 and AG2) used for dye-sensitized solar cells (DSSCs). The excited states properties and the thermodynamical parameters of electron injection were studied. The results showed that (a) two dyes have uncoplanar structures along the donor unit and conjugated bridge space, (b) two sensitizers exhibited intense absorption in the UV-Vis region, and (c) the excited state oxidation potential was higher than the conduction band edge of TiO2 photoanode. As a result, a solar cell based on the 4-(cyanomethyl)benzoic acid based dyes exhibited well photovoltaic performance. Furthermore, nine dyes were designed on the basis of AG1 and AG2 to improve optical response and electron injection.http://dx.doi.org/10.1155/2015/402746 |
| spellingShingle | Yuehua Zhang Penghui Ren Yuanzuo Li Runzhou Su Meiyu Zhao Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study Journal of Chemistry |
| title | Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study |
| title_full | Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study |
| title_fullStr | Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study |
| title_full_unstemmed | Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study |
| title_short | Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study |
| title_sort | optical absorption and electron injection of 4 cyanomethyl benzoic acid based dyes a dft study |
| url | http://dx.doi.org/10.1155/2015/402746 |
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