Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands
The design of light-absorbent dyes with cheaper, safer, and more sustainable materials is one of the key issues for the future development of dye-sensitized solar cells (DSSCs). We report herein a theoretical investigation on a series of polypyridyl Fe(II)-based complexes of FeL2(SCN)2, [FeL3]2+, [F...
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| Format: | Article |
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2011-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2011/316952 |
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| author | Xiaoqing Lu Shuxian Wei Chi-Man Lawrence Wu Ning Ding Shaoren Li Lianming Zhao Wenyue Guo |
| author_facet | Xiaoqing Lu Shuxian Wei Chi-Man Lawrence Wu Ning Ding Shaoren Li Lianming Zhao Wenyue Guo |
| author_sort | Xiaoqing Lu |
| collection | DOAJ |
| description | The design of light-absorbent dyes with cheaper, safer, and more sustainable materials is one of the key issues for the future development of dye-sensitized solar cells (DSSCs). We report herein a theoretical investigation on a series of polypyridyl Fe(II)-based complexes of FeL2(SCN)2, [FeL3]2+, [FeL′(SCN)3]-, [FeL′2]2+, and FeL′′(SCN)2 (L = 2,2′-bipyridyl-4,4′-dicarboxylic acid, L′ = 2,2′,2″-terpyridyl-4,4′,4″-tricarboxylic acid, L″ =
4,4‴-dimethyl-2,2′ : 6′,2″ :6″,2‴-quaterpyridyl-4′,4″-biscarboxylic acid) by density functional theory (DFT) and time-dependent DFT (TD-DFT). Molecular geometries, electronic structures, and optical absorption spectra are predicted in both the gas phase and methyl cyanide (MeCN) solution. Our results show that polypyridyl Fe(II)-based complexes display multitransition characters of Fe → polypyridine metal-to-ligand charge transfer and ligand-to-ligand charge transfer in the range of 350–800 nm. Structural optimizations by choosing different polypyridyl ancillary ligands lead to alterations of the molecular orbital energies, oscillator strength, and spectral response range. Compared with Ru(II) sensitizers, Fe(II)-based complexes show similar characteristics and improving trend of optical absorption spectra along with the introduction of different polypyridyl ancillary ligands. |
| format | Article |
| id | doaj-art-c976dfb1811949fc9221e512e41ac53f |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2011-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-c976dfb1811949fc9221e512e41ac53f2025-02-03T01:20:22ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2011-01-01201110.1155/2011/316952316952Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary LigandsXiaoqing Lu0Shuxian Wei1Chi-Man Lawrence Wu2Ning Ding3Shaoren Li4Lianming Zhao5Wenyue Guo6Department of Physics and Materials Science, City University of Hong Kong, Hong KongCollege of Physics Science and Technology, China University of Petroleum, Dongying, Shandong 257061, ChinaDepartment of Physics and Materials Science, City University of Hong Kong, Hong KongDepartment of Physics and Materials Science, City University of Hong Kong, Hong KongCollege of Physics Science and Technology, China University of Petroleum, Dongying, Shandong 257061, ChinaCollege of Physics Science and Technology, China University of Petroleum, Dongying, Shandong 257061, ChinaCollege of Physics Science and Technology, China University of Petroleum, Dongying, Shandong 257061, ChinaThe design of light-absorbent dyes with cheaper, safer, and more sustainable materials is one of the key issues for the future development of dye-sensitized solar cells (DSSCs). We report herein a theoretical investigation on a series of polypyridyl Fe(II)-based complexes of FeL2(SCN)2, [FeL3]2+, [FeL′(SCN)3]-, [FeL′2]2+, and FeL′′(SCN)2 (L = 2,2′-bipyridyl-4,4′-dicarboxylic acid, L′ = 2,2′,2″-terpyridyl-4,4′,4″-tricarboxylic acid, L″ = 4,4‴-dimethyl-2,2′ : 6′,2″ :6″,2‴-quaterpyridyl-4′,4″-biscarboxylic acid) by density functional theory (DFT) and time-dependent DFT (TD-DFT). Molecular geometries, electronic structures, and optical absorption spectra are predicted in both the gas phase and methyl cyanide (MeCN) solution. Our results show that polypyridyl Fe(II)-based complexes display multitransition characters of Fe → polypyridine metal-to-ligand charge transfer and ligand-to-ligand charge transfer in the range of 350–800 nm. Structural optimizations by choosing different polypyridyl ancillary ligands lead to alterations of the molecular orbital energies, oscillator strength, and spectral response range. Compared with Ru(II) sensitizers, Fe(II)-based complexes show similar characteristics and improving trend of optical absorption spectra along with the introduction of different polypyridyl ancillary ligands.http://dx.doi.org/10.1155/2011/316952 |
| spellingShingle | Xiaoqing Lu Shuxian Wei Chi-Man Lawrence Wu Ning Ding Shaoren Li Lianming Zhao Wenyue Guo Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands International Journal of Photoenergy |
| title | Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands |
| title_full | Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands |
| title_fullStr | Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands |
| title_full_unstemmed | Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands |
| title_short | Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands |
| title_sort | theoretical insight into the spectral characteristics of fe ii based complexes for dye sensitized solar cells part i polypyridyl ancillary ligands |
| url | http://dx.doi.org/10.1155/2011/316952 |
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