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Substituent Effect on the Meso-Substituted Porphyrins: Theoretical Screening of Sensitizer Candidates for Dye-Sensitized Solar Cells.

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Title: Substituent Effect on the Meso-Substituted Porphyrins: Theoretical Screening of Sensitizer Candidates for Dye-Sensitized Solar Cells.
Authors: Ruimin Ma1, Ping Guo1, Hongji Cui1, Xianxi Zhang1, Mohammad K. Nazeeruddin1, Michael Grätzel1
Source: Journal of Physical Chemistry A. Sep2009, Vol. 113 Issue 37, p10119-10124. 6p.
Subjects: Porphyrins, Substitution reactions, Dye-sensitized solar cells, Electron donor-acceptor complexes, Molecular orbitals, Energy levels (Quantum mechanics), Density functionals
Abstract: According to the concepts of attribute axis and attribute coordinate system, porphine and 11 kinds of bridge carbon substituted porphyrins as donors and 9 common acceptors A−I have been designed and calculated at the density functional B3LYP level. The substituent effects on the molecular orbital energy levels of the porphyrin derivatives have been discussed and promising donor−acceptor combinations are screened. Several novel zinc metalloporphyrins selected were then calculated by means of the DFT/TDDFT method in THF solvent. The electronic and spectroscopic properties of ZnTPP and the selected novel zinc porphyrin complexes have been investigated as solar cell senstizers. The results show that the candidates selected are very promising to provide good performances as sensitizers, in which ZnTPPG is promising to challenge the current photo-electric conversion efficiency record 7.1% of porphyrin-sensitized solar cells. The concepts of attribute axis and attribute coordinate system are shown very helpful for tuning the molecular properties and the rational design of functional molecules with anticipated good properties. [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.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 44777097
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Substituent Effect on the Meso-Substituted Porphyrins: Theoretical Screening of 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="%22Hongji+Cui%22">Hongji Cui</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>. Sep2009, Vol. 113 Issue 37, p10119-10124. 6p.
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  Data: <searchLink fieldCode="DE" term="%22Porphyrins%22">Porphyrins</searchLink><br /><searchLink fieldCode="DE" term="%22Substitution+reactions%22">Substitution reactions</searchLink><br /><searchLink fieldCode="DE" term="%22Dye-sensitized+solar+cells%22">Dye-sensitized solar cells</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="%22Energy+levels+%28Quantum+mechanics%29%22">Energy levels (Quantum mechanics)</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink>
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  Data: According to the concepts of attribute axis and attribute coordinate system, porphine and 11 kinds of bridge carbon substituted porphyrins as donors and 9 common acceptors A−I have been designed and calculated at the density functional B3LYP level. The substituent effects on the molecular orbital energy levels of the porphyrin derivatives have been discussed and promising donor−acceptor combinations are screened. Several novel zinc metalloporphyrins selected were then calculated by means of the DFT/TDDFT method in THF solvent. The electronic and spectroscopic properties of ZnTPP and the selected novel zinc porphyrin complexes have been investigated as solar cell senstizers. The results show that the candidates selected are very promising to provide good performances as sensitizers, in which ZnTPPG is promising to challenge the current photo-electric conversion efficiency record 7.1% of porphyrin-sensitized solar cells. The concepts of attribute axis and attribute coordinate system are shown very helpful for tuning the molecular properties and the rational design of functional molecules with anticipated good properties. [ABSTRACT FROM AUTHOR]
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  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/jp905412y
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      – Code: eng
        Text: English
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        PageCount: 6
        StartPage: 10119
    Subjects:
      – SubjectFull: Porphyrins
        Type: general
      – SubjectFull: Substitution reactions
        Type: general
      – SubjectFull: Dye-sensitized solar cells
        Type: general
      – SubjectFull: Electron donor-acceptor complexes
        Type: general
      – SubjectFull: Molecular orbitals
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      – SubjectFull: Energy levels (Quantum mechanics)
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      – SubjectFull: Density functionals
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      – TitleFull: Substituent Effect on the Meso-Substituted Porphyrins: Theoretical Screening of Sensitizer Candidates for Dye-Sensitized Solar Cells.
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            NameFull: Ruimin Ma
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            NameFull: Ping Guo
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            NameFull: Xianxi Zhang
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              M: 09
              Text: Sep2009
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              Y: 2009
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