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

Joseph Makuraza; Tatiana Pogrebnaya; Alexander Pogrebnoi

doi:doi:10.11648/j.ijmsa.20150405.16

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

Joseph Makuraza, Tatiana Pogrebnaya, Alexander Pogrebnoi

Published in International Journal of Materials Science and Applications (Volume 4, Issue 5)

Received: 17 August 2015 Accepted: 30 August 2015 Published: 9 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.

Published in	International Journal of Materials Science and Applications (Volume 4, Issue 5)
DOI	10.11648/j.ijmsa.20150405.16
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), 2015. 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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APA Style

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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ACS 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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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://article.sciencepublishinggroup.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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Author Information

Joseph Makuraza

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

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

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

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APA Style

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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ACS 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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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://article.sciencepublishinggroup.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}
}

Copy | Download

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  -

Copy | Download