Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells
The molecular structures and UV-visible absorption spectra of complex photosensitizers comprising oxadiazole isomers as the π-bridges were analyzed by density functional theory (DFT) and time-dependent DFT. The ground state and excited state oxidation potentials, HOMOs and LUMOs energy levels, and e...
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| Format: | Article |
| Language: | English |
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Wiley
2015-01-01
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| Series: | Advances in Materials Science and Engineering |
| Online Access: | http://dx.doi.org/10.1155/2015/286730 |
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| author | Umer Mehmood Ibnelwaleed A. Hussein Khalil Harrabi Shakeel Ahmed |
| author_facet | Umer Mehmood Ibnelwaleed A. Hussein Khalil Harrabi Shakeel Ahmed |
| author_sort | Umer Mehmood |
| collection | DOAJ |
| description | The molecular structures and UV-visible absorption spectra of complex photosensitizers comprising oxadiazole isomers as the π-bridges were analyzed by density functional theory (DFT) and time-dependent DFT. The ground state and excited state oxidation potentials, HOMOs and LUMOs energy levels, and electron injection from the dyes to semiconductor TiO2 have been computed in vacuum here. The results show that all of the dyes may potentially be good photosensitizers in DSSC. To justify the simulation basis, N3 dye was also simulated under the similar conditions. Simulated absorption spectrum, HOMO, LUMO, and band gap values of N3 were compared with the experimental values. We also computed the electronic structure properties and absorption spectra of dye/(TiO2)8 systems to elucidate the electron injection efficiency at the interface. This work is expected to give proper orientation for experimental synthesis. |
| format | Article |
| id | doaj-art-9e63f9ea5ac34dc6be21766ebe7088a2 |
| institution | Kabale University |
| issn | 1687-8434 1687-8442 |
| language | English |
| publishDate | 2015-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Materials Science and Engineering |
| spelling | doaj-art-9e63f9ea5ac34dc6be21766ebe7088a22025-02-03T01:29:01ZengWileyAdvances in Materials Science and Engineering1687-84341687-84422015-01-01201510.1155/2015/286730286730Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar CellsUmer Mehmood0Ibnelwaleed A. Hussein1Khalil Harrabi2Shakeel Ahmed3Department of Chemical Engineering, King Fahd University of Petroleum & Minerals (KFUPM), P.O. Box 5050, Dhahran 31261, Saudi ArabiaDepartment of Chemical Engineering, King Fahd University of Petroleum & Minerals (KFUPM), P.O. Box 5050, Dhahran 31261, Saudi ArabiaDepartment of Physics, KFUPM, P.O. Box 5050, Dhahran 31261, Saudi ArabiaCenter for Refining & Petrochemicals, KFUPM, Dhahran 31261, Saudi ArabiaThe molecular structures and UV-visible absorption spectra of complex photosensitizers comprising oxadiazole isomers as the π-bridges were analyzed by density functional theory (DFT) and time-dependent DFT. The ground state and excited state oxidation potentials, HOMOs and LUMOs energy levels, and electron injection from the dyes to semiconductor TiO2 have been computed in vacuum here. The results show that all of the dyes may potentially be good photosensitizers in DSSC. To justify the simulation basis, N3 dye was also simulated under the similar conditions. Simulated absorption spectrum, HOMO, LUMO, and band gap values of N3 were compared with the experimental values. We also computed the electronic structure properties and absorption spectra of dye/(TiO2)8 systems to elucidate the electron injection efficiency at the interface. This work is expected to give proper orientation for experimental synthesis.http://dx.doi.org/10.1155/2015/286730 |
| spellingShingle | Umer Mehmood Ibnelwaleed A. Hussein Khalil Harrabi Shakeel Ahmed Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells Advances in Materials Science and Engineering |
| title | Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells |
| title_full | Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells |
| title_fullStr | Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells |
| title_full_unstemmed | Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells |
| title_short | Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells |
| title_sort | density functional theory study on the electronic structures of oxadiazole based dyes as photosensitizer for dye sensitized solar cells |
| url | http://dx.doi.org/10.1155/2015/286730 |
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