Theoretical Insight into Organic Dyes Incorporating Triphenylamine-Based Donors and Binary π-Conjugated Bridges for Dye-Sensitized Solar Cells
The design of light-absorbent sensitizers with sustainable and environment-friendly material is one of the key issues for the future development of dye-sensitized solar cells (DSSCs). In this work, a series of organic sensitizers incorporating alkoxy-substituted triphenylamine (tpa) donors and binar...
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| Format: | Article |
| Language: | English |
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Wiley
2014-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2014/280196 |
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| author | Shuxian Wei Xiaoqing Lu Xiaofan Shi Zhigang Deng Yang Shao Lianming Zhao Wenyue Guo Chi-Man Lawrence Wu |
| author_facet | Shuxian Wei Xiaoqing Lu Xiaofan Shi Zhigang Deng Yang Shao Lianming Zhao Wenyue Guo Chi-Man Lawrence Wu |
| author_sort | Shuxian Wei |
| collection | DOAJ |
| description | The design of light-absorbent sensitizers with sustainable and environment-friendly material is one of the key issues for the future development of dye-sensitized solar cells (DSSCs). In this work, a series of organic sensitizers incorporating alkoxy-substituted triphenylamine (tpa) donors and binary π-conjugated bridges were investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT). Molecular geometry, electronic structure, and optical absorption spectra are analyzed in the gas phase, chloroform, and dimethylformamide (DMF) solutions. Our results show that properly choosing the heteroaromatic atoms and/or adding one more alkoxy-substituted tpa group can finely adjust the molecular orbital energy. The solvent effect renders the HOMO-LUMO gaps of the tpa-based sensitizers decrease in the sequence of DMF solution < chloroform solution < gas phase. The absorption spectra are assigned to the ligand-to-ligand charge transfer (LLCT) characteristics via transitions mainly from tpa, 3,4-ethylenedioxythiophene (edot), and alkyl-substituted dithienosilole (dts) groups to edot, dts, and cyanoacrylic acid groups. The binary π-conjugated bridges play different roles in balancing the electron transfer and recombination for the different tpa-based sensitizers. The protonation/deprotonation effect has great effect on the HOMO-LUMO gaps and thus has great influence on the bands at the long wavelength region, but little influence on the bands at the short wavelength region. |
| format | Article |
| id | doaj-art-dcde344ea46d4817bf416cee2310b341 |
| institution | OA Journals |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2014-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-dcde344ea46d4817bf416cee2310b3412025-08-20T02:21:38ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2014-01-01201410.1155/2014/280196280196Theoretical Insight into Organic Dyes Incorporating Triphenylamine-Based Donors and Binary π-Conjugated Bridges for Dye-Sensitized Solar CellsShuxian Wei0Xiaoqing Lu1Xiaofan Shi2Zhigang Deng3Yang Shao4Lianming Zhao5Wenyue Guo6Chi-Man Lawrence Wu7College of Science, China University of Petroleum, Qingdao, Shandong 266580, ChinaCollege of Science, China University of Petroleum, Qingdao, Shandong 266580, ChinaCollege of Science, China University of Petroleum, Qingdao, Shandong 266580, ChinaCollege of Science, China University of Petroleum, Qingdao, Shandong 266580, ChinaCollege of Science, China University of Petroleum, Qingdao, Shandong 266580, ChinaCollege of Science, China University of Petroleum, Qingdao, Shandong 266580, ChinaCollege of Science, China University of Petroleum, Qingdao, Shandong 266580, ChinaDepartment of Physics and Materials Science, City University of Hong Kong, Kowloon, Hong KongThe design of light-absorbent sensitizers with sustainable and environment-friendly material is one of the key issues for the future development of dye-sensitized solar cells (DSSCs). In this work, a series of organic sensitizers incorporating alkoxy-substituted triphenylamine (tpa) donors and binary π-conjugated bridges were investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT). Molecular geometry, electronic structure, and optical absorption spectra are analyzed in the gas phase, chloroform, and dimethylformamide (DMF) solutions. Our results show that properly choosing the heteroaromatic atoms and/or adding one more alkoxy-substituted tpa group can finely adjust the molecular orbital energy. The solvent effect renders the HOMO-LUMO gaps of the tpa-based sensitizers decrease in the sequence of DMF solution < chloroform solution < gas phase. The absorption spectra are assigned to the ligand-to-ligand charge transfer (LLCT) characteristics via transitions mainly from tpa, 3,4-ethylenedioxythiophene (edot), and alkyl-substituted dithienosilole (dts) groups to edot, dts, and cyanoacrylic acid groups. The binary π-conjugated bridges play different roles in balancing the electron transfer and recombination for the different tpa-based sensitizers. The protonation/deprotonation effect has great effect on the HOMO-LUMO gaps and thus has great influence on the bands at the long wavelength region, but little influence on the bands at the short wavelength region.http://dx.doi.org/10.1155/2014/280196 |
| spellingShingle | Shuxian Wei Xiaoqing Lu Xiaofan Shi Zhigang Deng Yang Shao Lianming Zhao Wenyue Guo Chi-Man Lawrence Wu Theoretical Insight into Organic Dyes Incorporating Triphenylamine-Based Donors and Binary π-Conjugated Bridges for Dye-Sensitized Solar Cells International Journal of Photoenergy |
| title | Theoretical Insight into Organic Dyes Incorporating Triphenylamine-Based Donors and Binary π-Conjugated Bridges for Dye-Sensitized Solar Cells |
| title_full | Theoretical Insight into Organic Dyes Incorporating Triphenylamine-Based Donors and Binary π-Conjugated Bridges for Dye-Sensitized Solar Cells |
| title_fullStr | Theoretical Insight into Organic Dyes Incorporating Triphenylamine-Based Donors and Binary π-Conjugated Bridges for Dye-Sensitized Solar Cells |
| title_full_unstemmed | Theoretical Insight into Organic Dyes Incorporating Triphenylamine-Based Donors and Binary π-Conjugated Bridges for Dye-Sensitized Solar Cells |
| title_short | Theoretical Insight into Organic Dyes Incorporating Triphenylamine-Based Donors and Binary π-Conjugated Bridges for Dye-Sensitized Solar Cells |
| title_sort | theoretical insight into organic dyes incorporating triphenylamine based donors and binary π conjugated bridges for dye sensitized solar cells |
| url | http://dx.doi.org/10.1155/2014/280196 |
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