International Journal of Materials Science and Applications

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Vibrational and Electronic Spectra of Natural Dyes Constituents for Solar Cell Application: DFT and TDDFT Study

Received: 17 August 2015    Accepted: 30 August 2015    Published: 09 September 2015
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Abstract

Selected constituents of natural dyes, phenol, 1,2-benzoquinone, 1,4-benzoquinone, 1,4-naphthoquinone, and 9,10-anthraquinone have been studied theoretically using the density functional theory and time-dependent density functional theory. The vibrational and electronic spectra have been computed with 6-311++G(d,p) basis set. It was found that 1,2-benzoquinone, 1,4-naphthoquinone, and 9,10-anthraquinone may satisfy some criteria to become photosensitizer in DSSCs; the absorption bands computed for molecules in vacuum appeared at 396, 348, and 326 nm, respectively. When computed for molecules in solutions using the polarized continuum model, the bands were red-shifted: 446 (1,2-benzoquinone in water), 355 (1,4-naphthoquinone in heptane), and 329 nm (9,10-anthraquinone in heptane). Our results have shown that 1,2-benzoquinone among the others would exhibit better photovoltaic properties in terms of light absorption and energy level alignment.

DOI 10.11648/j.ijmsa.20150405.16
Published in International Journal of Materials Science and Applications (Volume 4, Issue 5, September 2015)
Page(s) 314-324
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Dye Sensitized Solar Cell, Sensitizer, Phenol, Benzoquinone, Naphthoquinone, Antraquinone, Geometrical Parameters, Vibrational Spectra, Electronic Spectra

References
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Author Information
  • Dept. of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania

  • Dept. of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania

  • Dept. of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania

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    Joseph Makuraza, Tatiana Pogrebnaya, Alexander Pogrebnoi. (2015). Vibrational and Electronic Spectra of Natural Dyes Constituents for Solar Cell Application: DFT and TDDFT Study. International Journal of Materials Science and Applications, 4(5), 314-324. https://doi.org/10.11648/j.ijmsa.20150405.16

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    Joseph Makuraza; Tatiana Pogrebnaya; Alexander Pogrebnoi. Vibrational and Electronic Spectra of Natural Dyes Constituents for Solar Cell Application: DFT and TDDFT Study. Int. J. Mater. Sci. Appl. 2015, 4(5), 314-324. doi: 10.11648/j.ijmsa.20150405.16

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    AMA Style

    Joseph Makuraza, Tatiana Pogrebnaya, Alexander Pogrebnoi. Vibrational and Electronic Spectra of Natural Dyes Constituents for Solar Cell Application: DFT and TDDFT Study. Int J Mater Sci Appl. 2015;4(5):314-324. doi: 10.11648/j.ijmsa.20150405.16

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  • @article{10.11648/j.ijmsa.20150405.16,
      author = {Joseph Makuraza and Tatiana Pogrebnaya and Alexander Pogrebnoi},
      title = {Vibrational and Electronic Spectra of Natural Dyes Constituents for Solar Cell Application: DFT and TDDFT Study},
      journal = {International Journal of Materials Science and Applications},
      volume = {4},
      number = {5},
      pages = {314-324},
      doi = {10.11648/j.ijmsa.20150405.16},
      url = {https://doi.org/10.11648/j.ijmsa.20150405.16},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.ijmsa.20150405.16},
      abstract = {Selected constituents of natural dyes, phenol, 1,2-benzoquinone, 1,4-benzoquinone, 1,4-naphthoquinone, and 9,10-anthraquinone have been studied theoretically using the density functional theory and time-dependent density functional theory. The vibrational and electronic spectra have been computed with 6-311++G(d,p) basis set. It was found that 1,2-benzoquinone, 1,4-naphthoquinone, and 9,10-anthraquinone may satisfy some criteria to become photosensitizer in DSSCs; the absorption bands computed for molecules in vacuum appeared at 396, 348, and 326 nm, respectively. When computed for molecules in solutions using the polarized continuum model, the bands were red-shifted: 446 (1,2-benzoquinone in water), 355 (1,4-naphthoquinone in heptane), and 329 nm (9,10-anthraquinone in heptane). Our results have shown that 1,2-benzoquinone among the others would exhibit better photovoltaic properties in terms of light absorption and energy level alignment.},
     year = {2015}
    }
    

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  • TY  - JOUR
    T1  - Vibrational and Electronic Spectra of Natural Dyes Constituents for Solar Cell Application: DFT and TDDFT Study
    AU  - Joseph Makuraza
    AU  - Tatiana Pogrebnaya
    AU  - Alexander Pogrebnoi
    Y1  - 2015/09/09
    PY  - 2015
    N1  - https://doi.org/10.11648/j.ijmsa.20150405.16
    DO  - 10.11648/j.ijmsa.20150405.16
    T2  - International Journal of Materials Science and Applications
    JF  - International Journal of Materials Science and Applications
    JO  - International Journal of Materials Science and Applications
    SP  - 314
    EP  - 324
    PB  - Science Publishing Group
    SN  - 2327-2643
    UR  - https://doi.org/10.11648/j.ijmsa.20150405.16
    AB  - Selected constituents of natural dyes, phenol, 1,2-benzoquinone, 1,4-benzoquinone, 1,4-naphthoquinone, and 9,10-anthraquinone have been studied theoretically using the density functional theory and time-dependent density functional theory. The vibrational and electronic spectra have been computed with 6-311++G(d,p) basis set. It was found that 1,2-benzoquinone, 1,4-naphthoquinone, and 9,10-anthraquinone may satisfy some criteria to become photosensitizer in DSSCs; the absorption bands computed for molecules in vacuum appeared at 396, 348, and 326 nm, respectively. When computed for molecules in solutions using the polarized continuum model, the bands were red-shifted: 446 (1,2-benzoquinone in water), 355 (1,4-naphthoquinone in heptane), and 329 nm (9,10-anthraquinone in heptane). Our results have shown that 1,2-benzoquinone among the others would exhibit better photovoltaic properties in terms of light absorption and energy level alignment.
    VL  - 4
    IS  - 5
    ER  - 

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