Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach

Neelam Shahzadi; Iqra Naz; Rehmat Illahi

doi:doi:10.11648/j.wjac.20251002.12

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Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach

Neelam Shahzadi

, Iqra Naz^*

, Rehmat Illahi

Published in World Journal of Applied Chemistry (Volume 10, Issue 2)

Received: 4 January 2025 Accepted: 17 March 2025 Published: 22 May 2025

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Abstract

A promising approach to enhance the power conversion efficiency of organic solar cells (OSCs) is end-capped group reconfiguration. Five distinct acceptor molecules were produced by end-group modification of the recently synthesized chemical DC-IDT2Tz (R). Density functional theory (DFT) and time-dependent DFT were utilised for computing an array of geometric and photovoltaic features of formulated and reference molecules, consisting of charge transfer analysis, the energy of excitation, absorption maximum, binding energy, oscillator strength, frontier molecular orbital analysis, and transition density matrix analysis. The absorption spectra of newly designed compounds exhibited a narrow energy band gap (Eg) with red-shifting. Engineered chemicals additionally demonstrate lower binding and excitation energies. A comprehensive investigation is conducted as well to assess the charge transfer between the acceptor and donor parts. The aforementioned investigations indicated that the discovered chemicals possess intriguing potential for optimized organic solar cell implementation. The modification of terminal structures has been revealed to be effective in modifying the energy levels of frontier molecular orbitals, band gap, absorption spectra, reorganization energy, open-circuit voltage, and binding energy values in the inspected molecules. In light of the above results, these compounds show potential as acceptor materials.

Published in	World Journal of Applied Chemistry (Volume 10, Issue 2)
DOI	10.11648/j.wjac.20251002.12
Page(s)	42-58
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), 2025. Published by Science Publishing Group

Keywords

Time-Dependent Density Functional Theory, Fullerene-free Organic Solar Cell, Frontier Molecular Orbitals Analysis, Transition Density Matrix, Oscillator Strength, Molecular Electric Potential

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Shahzadi, N., Naz, I., Illahi, R. (2025). Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach. World Journal of Applied Chemistry, 10(2), 42-58. https://doi.org/10.11648/j.wjac.20251002.12

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ACS Style

Shahzadi, N.; Naz, I.; Illahi, R. Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach. World J. Appl. Chem. 2025, 10(2), 42-58. doi: 10.11648/j.wjac.20251002.12

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AMA Style

Shahzadi N, Naz I, Illahi R. Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach. World J Appl Chem. 2025;10(2):42-58. doi: 10.11648/j.wjac.20251002.12

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@article{10.11648/j.wjac.20251002.12,
  author = {Neelam Shahzadi and Iqra Naz and Rehmat Illahi},
  title = {Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach
},
  journal = {World Journal of Applied Chemistry},
  volume = {10},
  number = {2},
  pages = {42-58},
  doi = {10.11648/j.wjac.20251002.12},
  url = {https://doi.org/10.11648/j.wjac.20251002.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.wjac.20251002.12},
  abstract = {A promising approach to enhance the power conversion efficiency of organic solar cells (OSCs) is end-capped group reconfiguration. Five distinct acceptor molecules were produced by end-group modification of the recently synthesized chemical DC-IDT2Tz (R). Density functional theory (DFT) and time-dependent DFT were utilised for computing an array of geometric and photovoltaic features of formulated and reference molecules, consisting of charge transfer analysis, the energy of excitation, absorption maximum, binding energy, oscillator strength, frontier molecular orbital analysis, and transition density matrix analysis. The absorption spectra of newly designed compounds exhibited a narrow energy band gap (Eg) with red-shifting. Engineered chemicals additionally demonstrate lower binding and excitation energies. A comprehensive investigation is conducted as well to assess the charge transfer between the acceptor and donor parts. The aforementioned investigations indicated that the discovered chemicals possess intriguing potential for optimized organic solar cell implementation. The modification of terminal structures has been revealed to be effective in modifying the energy levels of frontier molecular orbitals, band gap, absorption spectra, reorganization energy, open-circuit voltage, and binding energy values in the inspected molecules. In light of the above results, these compounds show potential as acceptor materials.
},
 year = {2025}
}

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TY  - JOUR
T1  - Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach

AU  - Neelam Shahzadi
AU  - Iqra Naz
AU  - Rehmat Illahi
Y1  - 2025/05/22
PY  - 2025
N1  - https://doi.org/10.11648/j.wjac.20251002.12
DO  - 10.11648/j.wjac.20251002.12
T2  - World Journal of Applied Chemistry
JF  - World Journal of Applied Chemistry
JO  - World Journal of Applied Chemistry
SP  - 42
EP  - 58
PB  - Science Publishing Group
SN  - 2637-5982
UR  - https://doi.org/10.11648/j.wjac.20251002.12
AB  - A promising approach to enhance the power conversion efficiency of organic solar cells (OSCs) is end-capped group reconfiguration. Five distinct acceptor molecules were produced by end-group modification of the recently synthesized chemical DC-IDT2Tz (R). Density functional theory (DFT) and time-dependent DFT were utilised for computing an array of geometric and photovoltaic features of formulated and reference molecules, consisting of charge transfer analysis, the energy of excitation, absorption maximum, binding energy, oscillator strength, frontier molecular orbital analysis, and transition density matrix analysis. The absorption spectra of newly designed compounds exhibited a narrow energy band gap (Eg) with red-shifting. Engineered chemicals additionally demonstrate lower binding and excitation energies. A comprehensive investigation is conducted as well to assess the charge transfer between the acceptor and donor parts. The aforementioned investigations indicated that the discovered chemicals possess intriguing potential for optimized organic solar cell implementation. The modification of terminal structures has been revealed to be effective in modifying the energy levels of frontier molecular orbitals, band gap, absorption spectra, reorganization energy, open-circuit voltage, and binding energy values in the inspected molecules. In light of the above results, these compounds show potential as acceptor materials.

VL  - 10
IS  - 2
ER  -

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Author Information

Neelam Shahzadi

Department of Chemistry, University of Education, Lahore, Pakistan

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http://orcid.org/0009-0009-1853-1153
Iqra Naz

Department of Chemistry, University of Education, Lahore, Pakistan

Contact Email

http://orcid.org/0009-0006-8925-100X
Rehmat Illahi

Department of Chemistry, University of Education, Lahore, Pakistan

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APA Style

Shahzadi, N., Naz, I., Illahi, R. (2025). Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach. World Journal of Applied Chemistry, 10(2), 42-58. https://doi.org/10.11648/j.wjac.20251002.12

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ACS Style

Shahzadi, N.; Naz, I.; Illahi, R. Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach. World J. Appl. Chem. 2025, 10(2), 42-58. doi: 10.11648/j.wjac.20251002.12

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AMA Style

Shahzadi N, Naz I, Illahi R. Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach. World J Appl Chem. 2025;10(2):42-58. doi: 10.11648/j.wjac.20251002.12

Copy | Download

@article{10.11648/j.wjac.20251002.12,
  author = {Neelam Shahzadi and Iqra Naz and Rehmat Illahi},
  title = {Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach
},
  journal = {World Journal of Applied Chemistry},
  volume = {10},
  number = {2},
  pages = {42-58},
  doi = {10.11648/j.wjac.20251002.12},
  url = {https://doi.org/10.11648/j.wjac.20251002.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.wjac.20251002.12},
  abstract = {A promising approach to enhance the power conversion efficiency of organic solar cells (OSCs) is end-capped group reconfiguration. Five distinct acceptor molecules were produced by end-group modification of the recently synthesized chemical DC-IDT2Tz (R). Density functional theory (DFT) and time-dependent DFT were utilised for computing an array of geometric and photovoltaic features of formulated and reference molecules, consisting of charge transfer analysis, the energy of excitation, absorption maximum, binding energy, oscillator strength, frontier molecular orbital analysis, and transition density matrix analysis. The absorption spectra of newly designed compounds exhibited a narrow energy band gap (Eg) with red-shifting. Engineered chemicals additionally demonstrate lower binding and excitation energies. A comprehensive investigation is conducted as well to assess the charge transfer between the acceptor and donor parts. The aforementioned investigations indicated that the discovered chemicals possess intriguing potential for optimized organic solar cell implementation. The modification of terminal structures has been revealed to be effective in modifying the energy levels of frontier molecular orbitals, band gap, absorption spectra, reorganization energy, open-circuit voltage, and binding energy values in the inspected molecules. In light of the above results, these compounds show potential as acceptor materials.
},
 year = {2025}
}

Copy | Download

TY  - JOUR
T1  - Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach

AU  - Neelam Shahzadi
AU  - Iqra Naz
AU  - Rehmat Illahi
Y1  - 2025/05/22
PY  - 2025
N1  - https://doi.org/10.11648/j.wjac.20251002.12
DO  - 10.11648/j.wjac.20251002.12
T2  - World Journal of Applied Chemistry
JF  - World Journal of Applied Chemistry
JO  - World Journal of Applied Chemistry
SP  - 42
EP  - 58
PB  - Science Publishing Group
SN  - 2637-5982
UR  - https://doi.org/10.11648/j.wjac.20251002.12
AB  - A promising approach to enhance the power conversion efficiency of organic solar cells (OSCs) is end-capped group reconfiguration. Five distinct acceptor molecules were produced by end-group modification of the recently synthesized chemical DC-IDT2Tz (R). Density functional theory (DFT) and time-dependent DFT were utilised for computing an array of geometric and photovoltaic features of formulated and reference molecules, consisting of charge transfer analysis, the energy of excitation, absorption maximum, binding energy, oscillator strength, frontier molecular orbital analysis, and transition density matrix analysis. The absorption spectra of newly designed compounds exhibited a narrow energy band gap (Eg) with red-shifting. Engineered chemicals additionally demonstrate lower binding and excitation energies. A comprehensive investigation is conducted as well to assess the charge transfer between the acceptor and donor parts. The aforementioned investigations indicated that the discovered chemicals possess intriguing potential for optimized organic solar cell implementation. The modification of terminal structures has been revealed to be effective in modifying the energy levels of frontier molecular orbitals, band gap, absorption spectra, reorganization energy, open-circuit voltage, and binding energy values in the inspected molecules. In light of the above results, these compounds show potential as acceptor materials.

VL  - 10
IS  - 2
ER  -

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