SavedAdd your journal

Journals / Gazi University Journal of Science / 2026 / Volume: 39 Issue: 3

Significant Improvement in Light Harvesting Efficiency of Naphthalene Imide Derivative Dyes via Linker Engineering for p-type Dye-Sensitized Solar Cells

Emre Burak Yurdakul(GAZI UNIVERSITY)0000-0002-4196-9673
Abdullah Yıldız(ANKARA YILDIRIM BEYAZIT UNIVERSITY)0000-0003-4137-6971
Sule Erten Ela(EGE UNIVERSITY)0000-0001-9512-4919
Yusuf Erdoğdu(Gazı University)0000-0001-7695-3834
Pages
—
Publication Date
2026-09-01
🏛️Bibliographic metadata and full text access for this article are provided via DergiPark.
DergiPark Record ↗
✨

AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Molecular orbitals, absorbance spectra, ionization potentials, electron affinities, reorganization energies, and thermodynamic driving forces ( ΔG inject , ΔG reg , ΔG CR ) were obtained from these computations to elucidate structure–property correlations related to p- DSSCs functionality.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:A set of carbazole–naphthalene imide dyes with various linkers (phenyl, thiophene, furan) was designed and theoretically examined.
📊
Key Findings & Data:The furan-linked dye-3 displayed the most equilibrated profile of the investigated dyes, integrating a red-shifted absorption spectrum with advantageous ΔG reg and ΔG CR values.
💡
Conclusion & Impact:Molecular orbitals, absorbance spectra, ionization potentials, electron affinities, reorganization energies, and thermodynamic driving forces ( ΔG inject , ΔG reg , ΔG CR ) were obtained from these computations to elucidate structure–property correlations related to p- DSSCs functionality.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:P-Dssc · Dft · Homo

Abstract

A set of carbazole–naphthalene imide dyes with various linkers (phenyl, thiophene, furan) was designed and theoretically examined. The electronic structures, absorbance characteristics, and free-energy parameters, including hole injection ( ΔG inject ), dye regeneration ( ΔG reg ), and charge recombination ( ΔG CR ), were calculated. The furan-linked dye-3 displayed the most equilibrated profile of the investigated dyes, integrating a red-shifted absorption spectrum with advantageous ΔG reg and ΔG CR values. These findings emphasize linker engineering as a viable design approach to enhance orbital alignment, increase light-harvesting efficiency, and mitigate recombination in p- DSSCs, while also indicating the necessity for subsequent experimental verification. All computations were implemented utilizing Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) with Gaussian 09 software. Geometries were optimized employing the conductor-like polarizable continuum model (C-PCM) with chlorobenzene as the solvent at the B3LYP/6-311G(d,p) theoretical level. Molecular orbitals, absorbance spectra, ionization potentials, electron affinities, reorganization energies, and thermodynamic driving forces ( ΔG inject , ΔG reg , ΔG CR ) were obtained from these computations to elucidate structure–property correlations related to p- DSSCs functionality.

🔖

Cite This Article

Yurdakul, E. B., Yıldız, A., Ela, S. E., Erdoğdu, Y., *, Y. E. (2026). Significant Improvement in Light Harvesting Efficiency of Naphthalene Imide Derivative Dyes via Linker Engineering for p-type Dye-Sensitized Solar Cells. Gazi University Journal of Science, Volume: 39 Issue: 3. https://doi.org/10.35378/gujs.1886026

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (27)

  1. O’Regan, B., and Grätzel, M., “A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films”, Nature, 353(6346):737–740, (1991). DOI: https://doi.org/10.1038/353737a0
  2. Akdogan, N., Ortatepe, B., Atli, A., Disli, A., Erdogdu, Y., and Yildiz, A., “A joint theoretical and experimental study on a Tetrazole-Anchored BODIPY-Based dye at the surface of TiO2 for dye-sensitized solar cell applications”, Physica Status Solidi A, 221(3), (2023). DOI: https://doi.org/10.1002/pssa.202300513
  3. Akdogan, N., Alp, M., Atilgan, A., Disli, A., Erdogdu, Y., and Yildiz, A., “An AZO dye with nitril anchoring to dye-sensitized solar cell performance: A theoretical and experimental investigation”, Materials Letters, 351:135075, (2023). DOI: https://doi.org/10.1016/j.matlet.2023.135075
  4. Erdogdu, M., Atilgan, A., Erdogdu, Y., and Yildiz, A., “Flavonoid from Hedera helix fruits: A promising new natural sensitizer for DSSCs”, Journal of Photochemistry and Photobiology A: Chemistry, 448:115288, (2023). DOI: https://doi.org/10.1016/j.jphotochem.2023.115288
  5. Erdogdu, M., Atilgan, A., Erdogdu, Y., and Yildiz, A., “Natural dyes extracted from Ligustrum vulgare, Juniperus sabina, and Papaver rhoeas for novel DSSC applications”, Materials Letters, 358:135811, (2023). DOI: https://doi.org/10.1016/j.matlet.2023.135811
  6. Mathew, S., Yella, A., Gao, P., Humphry-Baker, R., Curchod, B.F.E., Ashari-Astani, N., Tavernelli, I., Rothlisberger, U., Nazeeruddin, M.K., and Grätzel, M., “Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers”, Nature Chemistry, 6(3):242–247, (2014). DOI: https://doi.org/10.1038/nchem.1861
  7. Sahiner, F., Ali, A.K., Denizaltı, S., Kandemir, Z., and Erten-Ela, S., “Naphthalene imides as novel p-type sensitizers for NiO-based p-type dye-sensitized solar cells”, New Journal of Chemistry, 44(36):15526–15537, (2020). DOI: https://doi.org/10.1039/d0nj03266b
  8. Carella, A., Centore, R., Borbone, F., Toscanesi, M., Trifuoggi, M., Bella, F., Gerbaldi, C., Galliano, S., Schiavo, E., Massaro, A., Muñoz-García, A.B., and Pavone, M., “Tuning optical and electronic properties in novel carbazole photosensitizers for p-type dye-sensitized solar cells”, Electrochimica Acta, 292:805–816, (2018). DOI: https://doi.org/10.1016/j.electacta.2018.09.204
  9. Zhang, T., Guan, W., Yan, L., Ma, T., Wang, J., and Su, Z., “Theoretical studies on POM-based organic–inorganic hybrids containing double D–A1–π–A2 chains for high-performance p-type dye-sensitized solar cells”, Physical Chemistry Chemical Physics, 17(7):5459–5465, (2014). DOI: https://doi.org/10.1039/c4cp04890c
  10. Ameline, D., Diring, S., Farre, Y., Pellegrin, Y., Naponiello, G., Blart, E., Charrier, B., Dini, D., Jacquemin, D., and Odobel, F., “Isoindigo derivatives for application in p-type dye sensitized solar cells”, RSC Advances, 5(104):85530–85539, (2015). DOI: https://doi.org/10.1039/c5ra11744e
  11. Marri, A.R., Flint, H., Gibson, E.A., and Fielden, J., “Pyridyl anchored indolium dyes for the p-type dye sensitized solar cell”, Dyes and Pigments, 202:110244, (2022). DOI: https://doi.org/10.1016/j.dyepig.2022.110244
  12. Muñoz-García, A.B., Benesperi, I., Boschloo, G., Concepcion, J.J., Delcamp, J.H., Gibson, E.A., and Freitag, M., et al., “Dye-sensitized solar cells strike back”, Chemical Society Reviews, 50(22):12450–12550, (2021). DOI: https://doi.org/10.1039/d0cs01336f
  13. Odobel, F., Pellegrin, Y., Gibson, E.A., Hagfeldt, A., Smeigh, A.L., and Hammarström, L., “Recent advances and future directions to optimize the performances of p-type dye-sensitized solar cells”, Coordination Chemistry Reviews, 256(21–22):2414–2423, (2012). DOI: https://doi.org/10.1016/j.ccr.2012.04.017
  14. Favereau, L., Warnan, J., Pellegrin, Y., Blart, E., Boujtita, M., Jacquemin, D., and Odobel, F., “Diketopyrrolopyrrole derivatives for efficient NiO-based dye-sensitized solar cells”, Chemical Communications, 49(73):8018–8020, (2013). DOI: https://doi.org/10.1039/c3cc44232b
  15. Keremane, K.S., Planchat, A., Pellegrin, Y., Jacquemin, D., Odobel, F., and Vasudeva Adhikari, A., “Push–Pull Phenoxazine-Based Sensitizers for p-Type DSSCs: Effect of Acceptor Units on Photovoltaic Performance”, ChemSusChem, 15(16):e202200520, (2022). DOI: https://doi.org/10.1002/cssc.202200520
  16. Etefa, H.F., Kumar, V., Dejene, F.B., Efa, M.T., and Jule, L.T., “Modification of flexible electrodes for p-type (nickel oxide) dye-sensitized solar cell performance based on the cellulose nanofiber film”, ACS Omega, 8(17):15249–15258, (2023). DOI: https://doi.org/10.1021/acsomega.3c00383
  17. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., and Petersson, G.A., et al., “Gaussian 09, Revision D.01”, Gaussian Inc., Wallingford CT, (2009).
  18. Becke, A.D., “Density-functional thermochemistry. III. The role of exact exchange”, The Journal of Chemical Physics, 98(7):5648–5652, (1993). DOI: https://doi.org/10.1063/1.464913
  19. Lee, C., Yang, W., and Parr, R.G., “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density”, Physical Review B, 37(2):785–789, (1988). DOI: https://doi.org/10.1103/PhysRevB.37.785
  20. Krishnan, R., Binkley, J.S., Seeger, R., and Pople, J.A., “Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions”, The Journal of Chemical Physics, 72(1):650–654, (1980), DOI: https://doi.org/10.1063/1.438955
  21. Dennington, R., Keith, T., and Millam, J., “GaussView, Version 5”, Semichem Inc., Shawnee Mission KS, (2009).
  22. Niu, H.-J., Mu, J.-S., Zhang, M.-L., Luo, J., Luo, P.-H., Bai, X.-D., and Wang, W., “Naphthalene-containing polyimides: Synthesis, characterization and photovoltaic properties of novel donor-acceptor dyes used in solar cell”, Transactions of Nonferrous Metals Society of China, 19:587–593, (2009). DOI: https://doi.org/10.1016/S1003-6326(10)60114-8
  23. Sen, A., and Groß, A., “Does involving additional linker always increase the efficiency of an organic dye for P-type dye-sensitized solar cells?”, ACS Applied Energy Materials, 2(9):6341–6347, (2019), DOI: https://doi.org/10.1021/acsaem.9b00973
  24. Spartan'14, Wavefunction Inc., 18401 Von Karman Avenue, Suite 370, Irvine, CA 92612, USA, (2014).
  25. Kucuk, C., Akdogan, N., Ozel, K., Erdogdu, Y., Disli, A., and Yildiz, A., “Structural, quantum chemical, spectroscopic (UV, FT-IR, and NMR), and molecular docking studies of novel azo compounds”, Journal of Molecular Structure, 1319:139318, (2024), DOI: https://doi.org/10.1016/j.molstruc.2024.139318.
  26. Soyarslan, K., Ortatepe, B., Yurduguzel, B., Güllüoğlu, M.T., and Erdogdu, Y., “An investigation into the structural, electronic, and non-linear optical properties in CN fullerene cages”, Journal of Molecular Modeling, 28(11), (2022), DOI: https://doi.org/10.1007/s00894-022-05348-9
  27. Ozel, K., Atilgan, A., Akdogan, N., Yurdakul, E.B., Dilek, G., Yildiz, A., Disli, A., and Erdogdu, Y., “An assessment of the photovoltaic characteristics of some azo dyes for dye-sensitized solar cells: insights from experimental and theoretical studies”, Optical and Quantum Electronics, 57(8), (2025), DOI: https://doi.org/10.1007/s11082-025-08359-x