Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties
In an effort to provide, assess, and evaluate a theoretical approach which enables designing efficient donor-acceptor dye systems, the electronic structure and optical properties of pyran-squaraine as donor-acceptor dyes used in dye-sensitized solar cells were investigated. Ground state properties h...
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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/10.1155/2014/136893 |
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| author | Reda M. El-Shishtawy Shaaban A. Elroby Abdullah M. Asiri Rifaat H. Hilal |
| author_facet | Reda M. El-Shishtawy Shaaban A. Elroby Abdullah M. Asiri Rifaat H. Hilal |
| author_sort | Reda M. El-Shishtawy |
| collection | DOAJ |
| description | In an effort to provide, assess, and evaluate a theoretical approach which enables designing efficient donor-acceptor dye systems, the electronic structure and optical properties of pyran-squaraine as donor-acceptor dyes used in dye-sensitized solar cells were investigated. Ground state properties have been computed at the B3LYP/6-31+G** level of theory. The long-range corrected density functionals CAM-B3LYP, PBEPBE, PBE1PBE (PBE0), and TPSSH with 6-311++G** were employed to examine absorption properties of the studied dyes. In an extensive comparison between experimental results and ab initio benchmark calculations, the TPSSH functional with 6-311++G** basis set was found to be the most appropriate in describing the electronic properties for the studied pyran and squaraine dyes. Natural transition orbitals (NTO), frontier molecular orbitals (FMO), LUMO, HOMO, and energy gaps, of these dyes, have been analyzed to show their effect on the process of electron injection and dye regeneration. Interaction between HOMO and LUMO of pyran and squaraine dyes was investigated to understand the recombination process and charge-transfer process involving these dyes. Additionally, we performed natural bond orbital (NBO) analysis to investigate the role of charge delocalization and hyperconjugative interactions in the stability of the molecule. |
| format | Article |
| id | doaj-art-cc85ed6b255d4a6e94683431348dc014 |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2014-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-cc85ed6b255d4a6e94683431348dc0142025-02-03T05:46:30ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2014-01-01201410.1155/2014/136893136893Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption PropertiesReda M. El-Shishtawy0Shaaban A. Elroby1Abdullah M. Asiri2Rifaat H. Hilal3Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia In an effort to provide, assess, and evaluate a theoretical approach which enables designing efficient donor-acceptor dye systems, the electronic structure and optical properties of pyran-squaraine as donor-acceptor dyes used in dye-sensitized solar cells were investigated. Ground state properties have been computed at the B3LYP/6-31+G** level of theory. The long-range corrected density functionals CAM-B3LYP, PBEPBE, PBE1PBE (PBE0), and TPSSH with 6-311++G** were employed to examine absorption properties of the studied dyes. In an extensive comparison between experimental results and ab initio benchmark calculations, the TPSSH functional with 6-311++G** basis set was found to be the most appropriate in describing the electronic properties for the studied pyran and squaraine dyes. Natural transition orbitals (NTO), frontier molecular orbitals (FMO), LUMO, HOMO, and energy gaps, of these dyes, have been analyzed to show their effect on the process of electron injection and dye regeneration. Interaction between HOMO and LUMO of pyran and squaraine dyes was investigated to understand the recombination process and charge-transfer process involving these dyes. Additionally, we performed natural bond orbital (NBO) analysis to investigate the role of charge delocalization and hyperconjugative interactions in the stability of the molecule.http://dx.doi.org/10.1155/2014/136893 |
| spellingShingle | Reda M. El-Shishtawy Shaaban A. Elroby Abdullah M. Asiri Rifaat H. Hilal Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties International Journal of Photoenergy |
| title | Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties |
| title_full | Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties |
| title_fullStr | Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties |
| title_full_unstemmed | Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties |
| title_short | Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties |
| title_sort | pyran squaraine as photosensitizers for dye sensitized solar cells dft tddft study of the electronic structures and absorption properties |
| url | http://dx.doi.org/10.1155/2014/136893 |
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