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Theoretical Screening of −NH2-, −OH-, −CH3-, −F-, and −SH-Substituted Porphyrins As Sensitizer Candidates for Dye-Sensitized Solar Cells.

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Title: Theoretical Screening of −NH2-, −OH-, −CH3-, −F-, and −SH-Substituted Porphyrins As Sensitizer Candidates for Dye-Sensitized Solar Cells.
Authors: Ruimin Ma1, Ping Guo1, Linlin Yang1, Lianshun Guo1, Xianxi Zhang1, Mohammad K. Nazeeruddin1, Michael Grätzel1
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 donor−acceptor combinations of −NH2-substituted porphyrin donor and the acceptors C, D, E, F, H and G, those of −OH-, −CH3- and -Ph-substituted porphyrins as well as porphine donors and the acceptors E, G, and H, and those of −F- and −SH-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 −NH2-, −OH- and −CH3-substituted porphyrins as donors combined with the acceptor G are very promising to provide good performances as sensitizers because of their smaller HOMO−LUMO 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 −NH2-substituted porphyrins as donors combined with the acceptor G are the best systems. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Physical Chemistry A is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 47863089
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PubTypeId: academicJournal
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  Data: Theoretical Screening of −NH2-, −OH-, −CH3-, −F-, and −SH-Substituted Porphyrins As Sensitizer Candidates for Dye-Sensitized Solar Cells.
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  Data: <searchLink fieldCode="AR" term="%22Ruimin+Ma%22">Ruimin Ma</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Ping+Guo%22">Ping Guo</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Linlin+Yang%22">Linlin Yang</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Lianshun+Guo%22">Lianshun Guo</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Xianxi+Zhang%22">Xianxi Zhang</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Mohammad+K%2E+Nazeeruddin%22">Mohammad K. Nazeeruddin</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Michael+Grätzel%22">Michael Grätzel</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Physical+Chemistry+A%22">Journal of Physical Chemistry A</searchLink>. Feb2010, Vol. 114 Issue 4, p1973-1979. 7p.
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  Data: <searchLink fieldCode="DE" term="%22Dye-sensitized+solar+cells%22">Dye-sensitized solar cells</searchLink><br /><searchLink fieldCode="DE" term="%22Porphyrins%22">Porphyrins</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+donor-acceptor+complexes%22">Electron donor-acceptor complexes</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+orbitals%22">Molecular orbitals</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Photons%22">Photons</searchLink><br /><searchLink fieldCode="DE" term="%22Direct+energy+conversion%22">Direct energy conversion</searchLink>
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  Data: Following former studies, the donor−acceptor combinations of −NH2-substituted porphyrin donor and the acceptors C, D, E, F, H and G, those of −OH-, −CH3- and -Ph-substituted porphyrins as well as porphine donors and the acceptors E, G, and H, and those of −F- and −SH-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 −NH2-, −OH- and −CH3-substituted porphyrins as donors combined with the acceptor G are very promising to provide good performances as sensitizers because of their smaller HOMO−LUMO 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 −NH2-substituted porphyrins as donors combined with the acceptor G are the best systems. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of Journal of Physical Chemistry A is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1021/jp909787t
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        Text: English
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        PageCount: 7
        StartPage: 1973
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      – SubjectFull: Dye-sensitized solar cells
        Type: general
      – SubjectFull: Porphyrins
        Type: general
      – SubjectFull: Electron donor-acceptor complexes
        Type: general
      – SubjectFull: Molecular orbitals
        Type: general
      – SubjectFull: Density functionals
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      – SubjectFull: Photons
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      – SubjectFull: Direct energy conversion
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      – TitleFull: Theoretical Screening of −NH2-, −OH-, −CH3-, −F-, and −SH-Substituted Porphyrins As Sensitizer Candidates for Dye-Sensitized Solar Cells.
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            NameFull: Ruimin Ma
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              Text: Feb2010
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