A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs

Hanane Etabti; Asmae Fitri; Adil Touimi Benjelloun; Mohammed Benzakour; Mohammed Mcharfi

doi:doi:10.11648/j.ijctc.20241201.11

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A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs

Hanane Etabti^*

, Asmae Fitri, Adil Touimi Benjelloun, Mohammed Benzakour, Mohammed Mcharfi

Published in International Journal of Computational and Theoretical Chemistry (Volume 12, Issue 1)

Received: 3 December 2023 Accepted: 15 January 2024 Published: 29 April 2024

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Abstract

Great attention is being shifted to Dye-sensitized solar cells because of their structural and electronic tunability, high performance, and low cost compared to conservative photovoltaic devices. In this work, the DFT/B3LYP/6-31G(d,p) and TD-DFT/mPW9PW91/6-31G(d,p) levels of theory are applied to the theoretical study of a new class of benzocarbazole-based D-A´-π-A dyes for their potential use in DSSCs. The influence of the internal acceptor on the optoelectronic properties is studied for the dyes. The optoelectronic and photovoltaic properties as HOMO, LUMO, E_gap maximum absorption wavelength (λ_max), vertical excitation energies (E_ex), oscillator strength (f), light harvesting efficiency (LHE), open circuit voltage (V_oc), injection force (ΔG_inject), were evaluated and discussed in order to compare their performance as DSSC sensitizers. The theoretical results show that all dyes exhibit excellent optoelectronic properties, such as a lower E_gap(1.733 eV to 2.173 eV), a significant λ_max(631.48 nm to 754.40 nm), a sufficient value of V_oc (0.461 V to 0.880 V) and high LHE (0.853 eV to 0.968 eV). In particular M4 with 2,5-dihydropyrrolo [3,4-c]pyrrole-1,4-dithione as auxiliary acceptor has the potential to be used as a sensitizer for DSSCs, due to its red-shifted absorption spectrum (λ_max= 754.40 nm), and small energy gap (E_gap=1.733 eV). Indeed, this study may help chemists to synthesize efficient dyes for DSSC.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 12, Issue 1)
DOI	10.11648/j.ijctc.20241201.11
Page(s)	1-9
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

Benzocarabzole, DFT/TD-DFT, Auxiliary Acceptor, Photovoltaic Properties, Dye-sensitized Solar Cells

References

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APA Style

Etabti, H., Fitri, A., Benjelloun, A. T., Benzakour, M., Mcharfi, M. (2024). A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs. International Journal of Computational and Theoretical Chemistry, 12(1), 1-9. https://doi.org/10.11648/j.ijctc.20241201.11

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ACS Style

Etabti, H.; Fitri, A.; Benjelloun, A. T.; Benzakour, M.; Mcharfi, M. A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs. Int. J. Comput. Theor. Chem. 2024, 12(1), 1-9. doi: 10.11648/j.ijctc.20241201.11

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AMA Style

Etabti H, Fitri A, Benjelloun AT, Benzakour M, Mcharfi M. A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs. Int J Comput Theor Chem. 2024;12(1):1-9. doi: 10.11648/j.ijctc.20241201.11

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@article{10.11648/j.ijctc.20241201.11,
  author = {Hanane Etabti and Asmae Fitri and Adil Touimi Benjelloun and Mohammed Benzakour and Mohammed Mcharfi},
  title = {A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs
},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {12},
  number = {1},
  pages = {1-9},
  doi = {10.11648/j.ijctc.20241201.11},
  url = {https://doi.org/10.11648/j.ijctc.20241201.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20241201.11},
  abstract = {Great attention is being shifted to Dye-sensitized solar cells because of their structural and electronic tunability, high performance, and low cost compared to conservative photovoltaic devices. In this work, the DFT/B3LYP/6-31G(d,p) and TD-DFT/mPW9PW91/6-31G(d,p) levels of theory are applied to the theoretical study of a new class of benzocarbazole-based D-A´-π-A dyes for their potential use in DSSCs. The influence of the internal acceptor on the optoelectronic properties is studied for the dyes. The optoelectronic and photovoltaic properties as HOMO, LUMO, Egap maximum absorption wavelength (λmax), vertical excitation energies (Eex), oscillator strength (f), light harvesting efficiency (LHE), open circuit voltage (Voc), injection force (ΔGinject), were evaluated and discussed in order to compare their performance as DSSC sensitizers. The theoretical results show that all dyes exhibit excellent optoelectronic properties, such as a lower Egap(1.733 eV to 2.173 eV), a significant λmax(631.48 nm to 754.40 nm), a sufficient value of Voc (0.461 V to 0.880 V) and high LHE (0.853 eV to 0.968 eV). In particular M4 with 2,5-dihydropyrrolo [3,4-c]pyrrole-1,4-dithione as auxiliary acceptor has the potential to be used as a sensitizer for DSSCs, due to its red-shifted absorption spectrum (λmax= 754.40 nm), and small energy gap (Egap=1.733 eV). Indeed, this study may help chemists to synthesize efficient dyes for DSSC.
},
 year = {2024}
}

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TY  - JOUR
T1  - A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs

AU  - Hanane Etabti
AU  - Asmae Fitri
AU  - Adil Touimi Benjelloun
AU  - Mohammed Benzakour
AU  - Mohammed Mcharfi
Y1  - 2024/04/29
PY  - 2024
N1  - https://doi.org/10.11648/j.ijctc.20241201.11
DO  - 10.11648/j.ijctc.20241201.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 1
EP  - 9
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20241201.11
AB  - Great attention is being shifted to Dye-sensitized solar cells because of their structural and electronic tunability, high performance, and low cost compared to conservative photovoltaic devices. In this work, the DFT/B3LYP/6-31G(d,p) and TD-DFT/mPW9PW91/6-31G(d,p) levels of theory are applied to the theoretical study of a new class of benzocarbazole-based D-A´-π-A dyes for their potential use in DSSCs. The influence of the internal acceptor on the optoelectronic properties is studied for the dyes. The optoelectronic and photovoltaic properties as HOMO, LUMO, Egap maximum absorption wavelength (λmax), vertical excitation energies (Eex), oscillator strength (f), light harvesting efficiency (LHE), open circuit voltage (Voc), injection force (ΔGinject), were evaluated and discussed in order to compare their performance as DSSC sensitizers. The theoretical results show that all dyes exhibit excellent optoelectronic properties, such as a lower Egap(1.733 eV to 2.173 eV), a significant λmax(631.48 nm to 754.40 nm), a sufficient value of Voc (0.461 V to 0.880 V) and high LHE (0.853 eV to 0.968 eV). In particular M4 with 2,5-dihydropyrrolo [3,4-c]pyrrole-1,4-dithione as auxiliary acceptor has the potential to be used as a sensitizer for DSSCs, due to its red-shifted absorption spectrum (λmax= 754.40 nm), and small energy gap (Egap=1.733 eV). Indeed, this study may help chemists to synthesize efficient dyes for DSSC.

VL  - 12
IS  - 1
ER  -

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Hanane Etabti

Systems Engineering, Modeling and Analysis Laboratory, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco

Contact Email

http://orcid.org/0000-0001-5509-8007
Asmae Fitri

Systems Engineering, Modeling and Analysis Laboratory, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco
Adil Touimi Benjelloun

Systems Engineering, Modeling and Analysis Laboratory, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco
Mohammed Benzakour

Systems Engineering, Modeling and Analysis Laboratory, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco
Mohammed Mcharfi

Systems Engineering, Modeling and Analysis Laboratory, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco

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Etabti, H., Fitri, A., Benjelloun, A. T., Benzakour, M., Mcharfi, M. (2024). A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs. International Journal of Computational and Theoretical Chemistry, 12(1), 1-9. https://doi.org/10.11648/j.ijctc.20241201.11

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ACS Style

Etabti, H.; Fitri, A.; Benjelloun, A. T.; Benzakour, M.; Mcharfi, M. A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs. Int. J. Comput. Theor. Chem. 2024, 12(1), 1-9. doi: 10.11648/j.ijctc.20241201.11

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AMA Style

Etabti H, Fitri A, Benjelloun AT, Benzakour M, Mcharfi M. A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs. Int J Comput Theor Chem. 2024;12(1):1-9. doi: 10.11648/j.ijctc.20241201.11

Copy | Download

@article{10.11648/j.ijctc.20241201.11,
  author = {Hanane Etabti and Asmae Fitri and Adil Touimi Benjelloun and Mohammed Benzakour and Mohammed Mcharfi},
  title = {A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs
},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {12},
  number = {1},
  pages = {1-9},
  doi = {10.11648/j.ijctc.20241201.11},
  url = {https://doi.org/10.11648/j.ijctc.20241201.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20241201.11},
  abstract = {Great attention is being shifted to Dye-sensitized solar cells because of their structural and electronic tunability, high performance, and low cost compared to conservative photovoltaic devices. In this work, the DFT/B3LYP/6-31G(d,p) and TD-DFT/mPW9PW91/6-31G(d,p) levels of theory are applied to the theoretical study of a new class of benzocarbazole-based D-A´-π-A dyes for their potential use in DSSCs. The influence of the internal acceptor on the optoelectronic properties is studied for the dyes. The optoelectronic and photovoltaic properties as HOMO, LUMO, Egap maximum absorption wavelength (λmax), vertical excitation energies (Eex), oscillator strength (f), light harvesting efficiency (LHE), open circuit voltage (Voc), injection force (ΔGinject), were evaluated and discussed in order to compare their performance as DSSC sensitizers. The theoretical results show that all dyes exhibit excellent optoelectronic properties, such as a lower Egap(1.733 eV to 2.173 eV), a significant λmax(631.48 nm to 754.40 nm), a sufficient value of Voc (0.461 V to 0.880 V) and high LHE (0.853 eV to 0.968 eV). In particular M4 with 2,5-dihydropyrrolo [3,4-c]pyrrole-1,4-dithione as auxiliary acceptor has the potential to be used as a sensitizer for DSSCs, due to its red-shifted absorption spectrum (λmax= 754.40 nm), and small energy gap (Egap=1.733 eV). Indeed, this study may help chemists to synthesize efficient dyes for DSSC.
},
 year = {2024}
}

Copy | Download

TY  - JOUR
T1  - A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs

AU  - Hanane Etabti
AU  - Asmae Fitri
AU  - Adil Touimi Benjelloun
AU  - Mohammed Benzakour
AU  - Mohammed Mcharfi
Y1  - 2024/04/29
PY  - 2024
N1  - https://doi.org/10.11648/j.ijctc.20241201.11
DO  - 10.11648/j.ijctc.20241201.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 1
EP  - 9
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20241201.11
AB  - Great attention is being shifted to Dye-sensitized solar cells because of their structural and electronic tunability, high performance, and low cost compared to conservative photovoltaic devices. In this work, the DFT/B3LYP/6-31G(d,p) and TD-DFT/mPW9PW91/6-31G(d,p) levels of theory are applied to the theoretical study of a new class of benzocarbazole-based D-A´-π-A dyes for their potential use in DSSCs. The influence of the internal acceptor on the optoelectronic properties is studied for the dyes. The optoelectronic and photovoltaic properties as HOMO, LUMO, Egap maximum absorption wavelength (λmax), vertical excitation energies (Eex), oscillator strength (f), light harvesting efficiency (LHE), open circuit voltage (Voc), injection force (ΔGinject), were evaluated and discussed in order to compare their performance as DSSC sensitizers. The theoretical results show that all dyes exhibit excellent optoelectronic properties, such as a lower Egap(1.733 eV to 2.173 eV), a significant λmax(631.48 nm to 754.40 nm), a sufficient value of Voc (0.461 V to 0.880 V) and high LHE (0.853 eV to 0.968 eV). In particular M4 with 2,5-dihydropyrrolo [3,4-c]pyrrole-1,4-dithione as auxiliary acceptor has the potential to be used as a sensitizer for DSSCs, due to its red-shifted absorption spectrum (λmax= 754.40 nm), and small energy gap (Egap=1.733 eV). Indeed, this study may help chemists to synthesize efficient dyes for DSSC.

VL  - 12
IS  - 1
ER  -

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