Quantitative Structure Photovoltaic Properties Relationship of Coumarin Dyes Derived

Nobel Kouakou N’guessan; Mamadou Koné Guy Richard; Ouattara Wawohinlin Patrice; Dembélé Georges Stéphane; Kafoumba Bamba; Nahossé Ziao

doi:doi:10.11648/j.mc.20241202.12

Research Article |

Quantitative Structure Photovoltaic Properties Relationship of Coumarin Dyes Derived

Nobel Kouakou N’guessan, Mamadou Koné Guy Richard, Ouattara Wawohinlin Patrice, Dembélé Georges Stéphane^*, Kafoumba Bamba, Nahossé Ziao

Published in Modern Chemistry (Volume 12, Issue 2)

Received: 18 July 2024 Accepted: 26 August 2024 Published: 11 September 2024

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Abstract

The performance of an organic solar cell is strongly influenced by the structure of the photosensitizer. In this work, the open-circuit voltage (V_OC) and conversion efficiency (η) of a series of coumarin dyes are quantitatively related to the structure of nine coumarin derivatives. The Quantitative Structure Property Relationship (QSPR) is performed using the statistical method of multiple linear regression. In addition, descriptors determined from the ground state at the Cam_B3lyp/6-31G(d, p) level of theory and from the 2D structure of the molecules are mathematically related to the photovoltaic properties. These VOC and η models are accredited with very good statistical indicators (R² = 0.906 and 0.918; Q_cv²= 0.845 and 0.849; S= 0.045 and 0.112; F = 14.524 and 16.846). These statistical indicators confirm the robustness and performance of the models developed. The results show that Voc improves with decreasing surface tension (ts) and increasing number of cycles (cycle). As for the conversion efficiency of light radiation into electrical energy, it is optimal when the light harvesting efficiency (LHE_th) and the excited state lifetime (τ_th) are high. In conclusion, these models have good predictive capabilities and can be used to predict and explain the open-circuit voltage and efficiency of coumarin derivatives that belong to the same field of application.

Published in	Modern Chemistry (Volume 12, Issue 2)
DOI	10.11648/j.mc.20241202.12
Page(s)	33-46
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

Solar Cell, Coumarin, DFT, QSPR

References

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APA Style

N’guessan, N. K., Richard, M. K. G., Patrice, O. W., Stéphane, D. G., Bamba, K., et al. (2024). Quantitative Structure Photovoltaic Properties Relationship of Coumarin Dyes Derived. Modern Chemistry, 12(2), 33-46. https://doi.org/10.11648/j.mc.20241202.12

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ACS Style

N’guessan, N. K.; Richard, M. K. G.; Patrice, O. W.; Stéphane, D. G.; Bamba, K., et al. Quantitative Structure Photovoltaic Properties Relationship of Coumarin Dyes Derived. Mod. Chem. 2024, 12(2), 33-46. doi: 10.11648/j.mc.20241202.12

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AMA Style

N’guessan NK, Richard MKG, Patrice OW, Stéphane DG, Bamba K, et al. Quantitative Structure Photovoltaic Properties Relationship of Coumarin Dyes Derived. Mod Chem. 2024;12(2):33-46. doi: 10.11648/j.mc.20241202.12

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@article{10.11648/j.mc.20241202.12,
  author = {Nobel Kouakou N’guessan and Mamadou Koné Guy Richard and Ouattara Wawohinlin Patrice and Dembélé Georges Stéphane and Kafoumba Bamba and Nahossé Ziao},
  title = {Quantitative Structure Photovoltaic Properties Relationship of Coumarin Dyes Derived
},
  journal = {Modern Chemistry},
  volume = {12},
  number = {2},
  pages = {33-46},
  doi = {10.11648/j.mc.20241202.12},
  url = {https://doi.org/10.11648/j.mc.20241202.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.mc.20241202.12},
  abstract = {The performance of an organic solar cell is strongly influenced by the structure of the photosensitizer. In this work, the open-circuit voltage (VOC) and conversion efficiency (η) of a series of coumarin dyes are quantitatively related to the structure of nine coumarin derivatives. The Quantitative Structure Property Relationship (QSPR) is performed using the statistical method of multiple linear regression. In addition, descriptors determined from the ground state at the Cam_B3lyp/6-31G(d, p) level of theory and from the 2D structure of the molecules are mathematically related to the photovoltaic properties. These VOC and η models are accredited with very good statistical indicators (R2 = 0.906 and 0.918; Qcv2= 0.845 and 0.849; S= 0.045 and 0.112; F = 14.524 and 16.846). These statistical indicators confirm the robustness and performance of the models developed. The results show that Voc improves with decreasing surface tension (ts) and increasing number of cycles (cycle). As for the conversion efficiency of light radiation into electrical energy, it is optimal when the light harvesting efficiency (LHEth) and the excited state lifetime (τth) are high. In conclusion, these models have good predictive capabilities and can be used to predict and explain the open-circuit voltage and efficiency of coumarin derivatives that belong to the same field of application.
},
 year = {2024}
}

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TY  - JOUR
T1  - Quantitative Structure Photovoltaic Properties Relationship of Coumarin Dyes Derived

AU  - Nobel Kouakou N’guessan
AU  - Mamadou Koné Guy Richard
AU  - Ouattara Wawohinlin Patrice
AU  - Dembélé Georges Stéphane
AU  - Kafoumba Bamba
AU  - Nahossé Ziao
Y1  - 2024/09/11
PY  - 2024
N1  - https://doi.org/10.11648/j.mc.20241202.12
DO  - 10.11648/j.mc.20241202.12
T2  - Modern Chemistry
JF  - Modern Chemistry
JO  - Modern Chemistry
SP  - 33
EP  - 46
PB  - Science Publishing Group
SN  - 2329-180X
UR  - https://doi.org/10.11648/j.mc.20241202.12
AB  - The performance of an organic solar cell is strongly influenced by the structure of the photosensitizer. In this work, the open-circuit voltage (VOC) and conversion efficiency (η) of a series of coumarin dyes are quantitatively related to the structure of nine coumarin derivatives. The Quantitative Structure Property Relationship (QSPR) is performed using the statistical method of multiple linear regression. In addition, descriptors determined from the ground state at the Cam_B3lyp/6-31G(d, p) level of theory and from the 2D structure of the molecules are mathematically related to the photovoltaic properties. These VOC and η models are accredited with very good statistical indicators (R2 = 0.906 and 0.918; Qcv2= 0.845 and 0.849; S= 0.045 and 0.112; F = 14.524 and 16.846). These statistical indicators confirm the robustness and performance of the models developed. The results show that Voc improves with decreasing surface tension (ts) and increasing number of cycles (cycle). As for the conversion efficiency of light radiation into electrical energy, it is optimal when the light harvesting efficiency (LHEth) and the excited state lifetime (τth) are high. In conclusion, these models have good predictive capabilities and can be used to predict and explain the open-circuit voltage and efficiency of coumarin derivatives that belong to the same field of application.

VL  - 12
IS  - 2
ER  -

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Author Information

Nobel Kouakou N’guessan

Thermodynamics and Physical Chemistry of the Environment Laboratory, Unit of Formation and Recherche Sciences Fondamentales et Appliquée, University of Nangui Abrogoua, Abidjan, Ivory Cost

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Mamadou Koné Guy Richard

Thermodynamics and Physical Chemistry of the Environment Laboratory, Unit of Formation and Recherche Sciences Fondamentales et Appliquée, University of Nangui Abrogoua, Abidjan, Ivory Cost

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Ouattara Wawohinlin Patrice

Thermodynamics and Physical Chemistry of the Environment Laboratory, Unit of Formation and Recherche Sciences Fondamentales et Appliquée, University of Nangui Abrogoua, Abidjan, Ivory Cost

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Dembélé Georges Stéphane

Thermodynamics and Physical Chemistry of the Environment Laboratory, Unit of Formation and Recherche Sciences Fondamentales et Appliquée, University of Nangui Abrogoua, Abidjan, Ivory Cost

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Kafoumba Bamba

Thermodynamics and Physical Chemistry of the Environment Laboratory, Unit of Formation and Recherche Sciences Fondamentales et Appliquée, University of Nangui Abrogoua, Abidjan, Ivory Cost

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Nahossé Ziao

Thermodynamics and Physical Chemistry of the Environment Laboratory, Unit of Formation and Recherche Sciences Fondamentales et Appliquée, University of Nangui Abrogoua, Abidjan, Ivory Cost

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Plain Text BibTeX RIS

APA Style

N’guessan, N. K., Richard, M. K. G., Patrice, O. W., Stéphane, D. G., Bamba, K., et al. (2024). Quantitative Structure Photovoltaic Properties Relationship of Coumarin Dyes Derived. Modern Chemistry, 12(2), 33-46. https://doi.org/10.11648/j.mc.20241202.12

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ACS Style

N’guessan, N. K.; Richard, M. K. G.; Patrice, O. W.; Stéphane, D. G.; Bamba, K., et al. Quantitative Structure Photovoltaic Properties Relationship of Coumarin Dyes Derived. Mod. Chem. 2024, 12(2), 33-46. doi: 10.11648/j.mc.20241202.12

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AMA Style

N’guessan NK, Richard MKG, Patrice OW, Stéphane DG, Bamba K, et al. Quantitative Structure Photovoltaic Properties Relationship of Coumarin Dyes Derived. Mod Chem. 2024;12(2):33-46. doi: 10.11648/j.mc.20241202.12

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@article{10.11648/j.mc.20241202.12,
  author = {Nobel Kouakou N’guessan and Mamadou Koné Guy Richard and Ouattara Wawohinlin Patrice and Dembélé Georges Stéphane and Kafoumba Bamba and Nahossé Ziao},
  title = {Quantitative Structure Photovoltaic Properties Relationship of Coumarin Dyes Derived
},
  journal = {Modern Chemistry},
  volume = {12},
  number = {2},
  pages = {33-46},
  doi = {10.11648/j.mc.20241202.12},
  url = {https://doi.org/10.11648/j.mc.20241202.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.mc.20241202.12},
  abstract = {The performance of an organic solar cell is strongly influenced by the structure of the photosensitizer. In this work, the open-circuit voltage (VOC) and conversion efficiency (η) of a series of coumarin dyes are quantitatively related to the structure of nine coumarin derivatives. The Quantitative Structure Property Relationship (QSPR) is performed using the statistical method of multiple linear regression. In addition, descriptors determined from the ground state at the Cam_B3lyp/6-31G(d, p) level of theory and from the 2D structure of the molecules are mathematically related to the photovoltaic properties. These VOC and η models are accredited with very good statistical indicators (R2 = 0.906 and 0.918; Qcv2= 0.845 and 0.849; S= 0.045 and 0.112; F = 14.524 and 16.846). These statistical indicators confirm the robustness and performance of the models developed. The results show that Voc improves with decreasing surface tension (ts) and increasing number of cycles (cycle). As for the conversion efficiency of light radiation into electrical energy, it is optimal when the light harvesting efficiency (LHEth) and the excited state lifetime (τth) are high. In conclusion, these models have good predictive capabilities and can be used to predict and explain the open-circuit voltage and efficiency of coumarin derivatives that belong to the same field of application.
},
 year = {2024}
}

Copy | Download

TY  - JOUR
T1  - Quantitative Structure Photovoltaic Properties Relationship of Coumarin Dyes Derived

AU  - Nobel Kouakou N’guessan
AU  - Mamadou Koné Guy Richard
AU  - Ouattara Wawohinlin Patrice
AU  - Dembélé Georges Stéphane
AU  - Kafoumba Bamba
AU  - Nahossé Ziao
Y1  - 2024/09/11
PY  - 2024
N1  - https://doi.org/10.11648/j.mc.20241202.12
DO  - 10.11648/j.mc.20241202.12
T2  - Modern Chemistry
JF  - Modern Chemistry
JO  - Modern Chemistry
SP  - 33
EP  - 46
PB  - Science Publishing Group
SN  - 2329-180X
UR  - https://doi.org/10.11648/j.mc.20241202.12
AB  - The performance of an organic solar cell is strongly influenced by the structure of the photosensitizer. In this work, the open-circuit voltage (VOC) and conversion efficiency (η) of a series of coumarin dyes are quantitatively related to the structure of nine coumarin derivatives. The Quantitative Structure Property Relationship (QSPR) is performed using the statistical method of multiple linear regression. In addition, descriptors determined from the ground state at the Cam_B3lyp/6-31G(d, p) level of theory and from the 2D structure of the molecules are mathematically related to the photovoltaic properties. These VOC and η models are accredited with very good statistical indicators (R2 = 0.906 and 0.918; Qcv2= 0.845 and 0.849; S= 0.045 and 0.112; F = 14.524 and 16.846). These statistical indicators confirm the robustness and performance of the models developed. The results show that Voc improves with decreasing surface tension (ts) and increasing number of cycles (cycle). As for the conversion efficiency of light radiation into electrical energy, it is optimal when the light harvesting efficiency (LHEth) and the excited state lifetime (τth) are high. In conclusion, these models have good predictive capabilities and can be used to predict and explain the open-circuit voltage and efficiency of coumarin derivatives that belong to the same field of application.

VL  - 12
IS  - 2
ER  -

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