Theoretical Screening of âNH2-, âOH-, âCH3-, âF-, and âSH-Substituted Porphyrins As Sensitizer Candidates for Dye-Sensitized Solar Cells.
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| Title: | Theoretical Screening of âNH2-, âOH-, âCH3-, âF-, and âSH-Substituted Porphyrins As Sensitizer Candidates for Dye-Sensitized Solar Cells. |
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| Authors: | Ruimin Ma1, Ping Guo1, Linlin Yang1, Lianshun Guo1, Xianxi Zhang1, Mohammad K. Nazeeruddin1, Michael GraÌtzel1 |
| Source: | Journal of Physical Chemistry A. Feb2010, Vol. 114 Issue 4, p1973-1979. 7p. |
| Subjects: | Dye-sensitized solar cells, Porphyrins, Electron donor-acceptor complexes, Molecular orbitals, Density functionals, Photons, Direct energy conversion |
| Abstract: | Following former studies, the donorâacceptor combinations of âNH2-substituted porphyrin donor and the acceptors C, D, E, F, H and G, those of âOH-, âCH3- and -Ph-substituted porphyrins as well as porphine donors and the acceptors E, G, and H, and those of âF- and âSH-substituted porphyrin donors and the acceptor G as novel sensitizer candidates have been designed and calculated at the density functional B3LYP level. The result shows that âNH2-, âOH- and âCH3-substituted porphyrins as donors combined with the acceptor G are very promising to provide good performances as sensitizers because of their smaller HOMOâLUMO gaps, much red-shifted absorption bands, and good frontier molecular orbital spatial distributions. They are all promising to challenge the current photon-to-current conversion efficiency record 7.1% of porphyrin-sensitized solar cells in which the âNH2-substituted porphyrins as donors combined with the acceptor G are the best systems. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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