Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study
Cyanidin is widely considered as a potential natural sensitizer in dye-sensitized solar cells due to its promising electron-donating and electron-accepting abilities and cheap availability. We consider modifications of cyanidin structure in order to obtain broader UV-Vis absorption and hence to achi...
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| Format: | Article |
| Language: | English |
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Wiley
2017-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2017/8564293 |
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| author | Kalpana Galappaththi Andery Lim Piyasiri Ekanayake Mohammad Iskandar Petra |
| author_facet | Kalpana Galappaththi Andery Lim Piyasiri Ekanayake Mohammad Iskandar Petra |
| author_sort | Kalpana Galappaththi |
| collection | DOAJ |
| description | Cyanidin is widely considered as a potential natural sensitizer in dye-sensitized solar cells due to its promising electron-donating and electron-accepting abilities and cheap availability. We consider modifications of cyanidin structure in order to obtain broader UV-Vis absorption and hence to achieve better performance in DSSC. The modified molecule consists of cyanidin and the benzothiadiazolylbenzoic acid group, where the benzothiadiazolylbenzoic acid group is attached to the cyanidin molecule by replacing one hydroxyl group. The resulting structure was then computationally simulated by using the Spartan’10 software package. The molecular geometries, electronic structures, absorption spectra, and electron injections of the newly designed organic sensitizer were investigated in this work through density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations using the Gaussian’09W software package. Furthermore, TDDFT computational calculations were performed on cyanadin and benzothiadiazolylbenzoic acid separately, as reference. The computational studies on the new sensitizer have shown a reduced HOMO-LUMO gap; bathochromic and hyperchromic shifts of absorption spectra range up to near-infrared region revealing its enhanced ability to sensitize DSSCs. |
| format | Article |
| id | doaj-art-ebfa7765961f494ba4a91193cd7af14b |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2017-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-ebfa7765961f494ba4a91193cd7af14b2025-02-03T01:04:55ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2017-01-01201710.1155/2017/85642938564293Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT StudyKalpana Galappaththi0Andery Lim1Piyasiri Ekanayake2Mohammad Iskandar Petra3Applied Physics Program, Faculty of Sciences, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei DarussalamPhysical and Geological Sciences Programme, Centre for Advanced Material and Energy Sciences, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei DarussalamApplied Physics Program, Faculty of Sciences, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei DarussalamFaculty of Integrated Technology, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei DarussalamCyanidin is widely considered as a potential natural sensitizer in dye-sensitized solar cells due to its promising electron-donating and electron-accepting abilities and cheap availability. We consider modifications of cyanidin structure in order to obtain broader UV-Vis absorption and hence to achieve better performance in DSSC. The modified molecule consists of cyanidin and the benzothiadiazolylbenzoic acid group, where the benzothiadiazolylbenzoic acid group is attached to the cyanidin molecule by replacing one hydroxyl group. The resulting structure was then computationally simulated by using the Spartan’10 software package. The molecular geometries, electronic structures, absorption spectra, and electron injections of the newly designed organic sensitizer were investigated in this work through density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations using the Gaussian’09W software package. Furthermore, TDDFT computational calculations were performed on cyanadin and benzothiadiazolylbenzoic acid separately, as reference. The computational studies on the new sensitizer have shown a reduced HOMO-LUMO gap; bathochromic and hyperchromic shifts of absorption spectra range up to near-infrared region revealing its enhanced ability to sensitize DSSCs.http://dx.doi.org/10.1155/2017/8564293 |
| spellingShingle | Kalpana Galappaththi Andery Lim Piyasiri Ekanayake Mohammad Iskandar Petra Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study International Journal of Photoenergy |
| title | Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study |
| title_full | Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study |
| title_fullStr | Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study |
| title_full_unstemmed | Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study |
| title_short | Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study |
| title_sort | cyanidin based novel organic sensitizer for efficient dye sensitized solar cells dft tddft study |
| url | http://dx.doi.org/10.1155/2017/8564293 |
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