Impact of Donor-Acceptor Positions to Tune Efficient Dye-Sensitized Solar Cells: DFT/TD-DFT Study

  • F. Bahrani Molecular Engineering and Computational Modeling Lab, Department of Physics, College of Science, University of Basrah, Basrah, Iraq https://orcid.org/0009-0005-4785-0701
  • S. Resan Molecular Engineering and Computational Modeling Lab, Department of Physics, College of Science, University of Basrah, Basrah, Iraq https://orcid.org/0000-0003-4214-1314
  • R. Hameed Molecular Engineering and Computational Modeling Lab, Department of Physics, College of Science, University of Basrah, Basrah, Iraq https://orcid.org/0000-0002-4844-2313
  • M. Al-Anber Molecular Engineering and Computational Modeling Lab, Department of Physics, College of Science, University of Basrah, Basrah, Iraq https://orcid.org/0000-0001-9093-6811
DOI: https://doi.org/10.26565/2312-4334-2025-4-66
Keywords: D–π–A, TD-DFT, DSSC, Photovoltaic properties, Anthracene

Abstract

The anthracene molecule was adopted as a π-conjugation bridge for the D–π–A system with a nitro group CH3 and a nitro group NO2 acting as donor and acceptor groups. The influence of the anthracene nature junction with the donor and acceptor sides was evaluated on the performance of a dye-sensitized solar cell (DSSC). The donor and acceptor positions in this study changed around the anthracene. Density functional theory (DFT) has been utilized at the B3LYP theory level. The donor group could bind to anthracene at two specific sites, while the acceptor group could bind to the remaining anthracene sites, excluding the donor group site. The photovoltaic and electronic properties have been investigated. The results showed that the best-performing molecular dyes, D10A7, D10A8, and D1A6, are suitable for use as sensitizers due to their energetically favorable photovoltaic parameters, which are attributed to the potential for electron injection and regeneration.

Downloads

Download data is not yet available.

References

S. ElKhattabi, A. Fitri, A.T. Benjelloun, et al. “Theoretical investigation of electronic, optical and photovoltaic properties of alkylamine-based organic dyes as sensitizers for application in DSSCs,” J. Mater. Environ. Sci., 9(3), 93 (2018). https://doi.org/10.26872/JMES.2018.9.3.93

S.A. Mahadik, H. M. Pathan, and S. Salunke-Gawali, “An Overview of Metal Complexes, Metal-Free and Natural Photosensitizers in Dye-Sensitized Solar Cells,”, 24(0), 1078 (2024) https://doi.org/10.30919/ESEE1078

S.H. Kang, S.Y. Jung, Y.W. Kim, Y.K. Eom, and H.K. Kim, “Exploratory synthesis and photovoltaic performance comparison of D–π–A structured Zn-porphyrins for dye-sensitized solar cells,” Dye. Pigment, 149, 341–347 (2018). https://doi.org/10.1016/J.DYEPIG.2017.10.011

L.C.C. Coetzee, A.S. Adeyinka, and N. Magwa, “A theoretical investigation of decorated novel triazoles as DSSCs in PV devices,” J. Mol. Model. 27(12), 1–16 (2021). https://doi.org/10.1007/S00894-021-04975-Y

A. Slimi, A. Fitri, A.T. Benjelloun, et al. “Molecular Design of D-π-A-A Organic Dyes Based on Triphenylamine Derivatives with Various Auxiliary Acceptors for High Performance DSSCs,” J. Electron. Mater. 48(7), 4452–4462 (2019). https://doi.org/10.1007/S11664-019-07228-0

F. Bahrani, R. Hameed, S. Resan, et al. “Impact of Torsion Angles to Tune Efficient Dye-Sensitized Solar Cell/Donor-π-Acceptor Model Containing Triphenylamine: DFT/TD-DFT Study,” AcPPA, 141(6), 561–568 (2022). https://doi.org/10.12693/APHYSPOLA.141.561

F.M. Mustafa, A.A.A. Khalek, A.A. Mahboob, and M.K. Abdel-Latif, “Designing Efficient Metal-Free Dye-Sensitized Solar Cells: A Detailed Computational Study,” Molecules, 28(17), 6177 (2023). https://doi.org/10.3390/MOLECULES28176177

A. Azaid, M. Raftani, M. Alaqarbeh, et al. “New organic dye-sensitized solar cells based on the D–A–π–A structure for efficient DSSCs: DFT/TD-DFT investigations,” RSC Adv. 12(47), 30626 (2022). https://doi.org/10.1039/D2RA05297K

S. Rahman, A. Haleem, M. Siddiq, et al. “Research on dye sensitized solar cells: recent advancement toward the various constituents of dye sensitized solar cells for efficiency enhancement and future prospects,” RSC Adv. 13(28), 19508 (2023). https://doi.org/10.1039/D3RA00903C

F.A. Bulat, J.S. Murray, and P. Politzer, “Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ionization energy,” Comput. Theor. Chem. 1199, 113192 (2021). https://doi.org/10.1016/J.COMPTC.2021.113192

B. Li, B. Hou, and G.A.J. Amaratunga, “Indoor photovoltaics, The Next Big Trend in solution-processed solar cells,” InfoMat. 3(5), 445–459 (2021). https://doi.org/10.1002/INF2.12180

M. Harikrishnan, S. Murugesan, and A. Siva, “Novel star-shaped D–π–D–π–D and (D–π)2–D–(π–D)2 anthracene-based hole transporting materials for perovskite solar cells,” Nanoscale Adv. 2(8), 3514–3524 (2020). https://doi.org/10.1039/D0NA00299B

A. Saha, and B. Ganguly, “A DFT study to probe homo-conjugated norbornylogous bridged spacers in dye-sensitized solar cells: An approach to suppressing agglomeration of dye molecules,” RSC Adv. 10(26), 15307–15319 (2020). https://doi.org/10.1039/c9ra10898j

S. Resan, R. Hameed, A. Al-Hilo, and M. Al-Anber, “The Impact of Torsional Angles to Tune the Nonlinear Optical Response of Chalcone Molecule: Quantum Computational Study,” Revista Cubana De FíSica, 37(2), 95–100 (2020).

M. Al-Anber, and S. Resan, “Opto-electronics and nonlinear optical properties of isoindoline-1,3-dione-fullerene20-isoindoline-1,3-dione using density functional theory,” Rev. la Fac. Ciencias, 12(2), 42–63 (2023). https://doi.org/10.15446/REV.FAC.CIENC.V12N2.107224

J. Luo, Z. Wan, C. Jia, Y. Wang, and X. Wu, “A co-sensitized approach to efficiently fill the absorption valley, avoid dye aggregation and reduce the charge recombination,” Electrochim. Acta, 215, 506–514 (2016). https://doi.org/10.1016/J.ELECTACTA.2016.08.072

M. Al-Anber, “Theoretical Semi-empirical Study of the Glycine Molecule Interaction with Fullerene C60,” Orbital Electron. J. Chem. 6(3), 491 (2014). https://doi.org/10.17807/ORBITAL.V6I3.491

M.J. Al-Anber, A.H. Al-Mowali, and A.M. Ali, “Theoretical Semiempirical Study of the Nitrone (Anticancer Drug) Interaction with Fullerene C60 (as Delivery),” Acta Phys. Pol. A, 126(3), 845–848 (2014). https://doi.org/10.12693/APHYSPOLA.126.845

E. Muchuweni, E.T. Mombeshora, B.S. Martincigh, and V.O. Nyamori, “Recent Applications of Carbon Nanotubes in Organic Solar Cells,” Front. Chem. 9, 733552 (2022). https://doi.org/10.3389/FCHEM.2021.733552

M.J. Al-Anber, “Butyric Acid Interaction with Carbon Nanotubes: Modeling by a Semi-Empirical Approach,” Rev. Cuba. Física, 30(2), 72–76 (2013).

F. Tessore, G. Di Carlo, A. Forni, S. Righetto, F. Limosani, and A.O. Biroli, “Second Order Nonlinear Optical Properties of 4-Styrylpyridines Axially Coordinated to A4 ZnII Porphyrins: A Comparative Experimental and Theoretical Investigation,” Inorganics, 8(8), 45 (2020). https://doi.org/10.3390/INORGANICS8080045

A. Mathiyalagan, K. Manimaran, K. Muthu, and M. Rajakantham, “Density functional theory study on the electronic structures and spectral properties of 3,5-Dimethylanisole dye sensitizer for solar cell applications.” Results Chem. 3, 100164 (2021). https://doi.org/10.1016/J.RECHEM.2021.100164

S.R. Bora, and D.J. Kalita, “Tuning the charge transfer and optoelectronic properties of tetrathiafulvalene based organic dye-sensitized solar cells: a theoretical approach,” RSC Adv. 11(62), 39246–39261 (2021). https://doi.org/10.1039/D1RA05887H

M.E. Casida, C. Jamorski, K.C. Casida, and D.R. Salahub, “Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold,” J. Chem. Phys. 108(11), 4439–4449 (1998). https://doi.org/10.1063/1.475855

P.N. Samanta, D. Majumdar, S. Roszak, and J. Leszczynski, “First-Principles Approach for Assessing Cold Electron Injection Efficiency of Dye-Sensitized Solar Cell: Elucidation of Mechanism of Charge Injection and Recombination,” J. Phys. Chem. C, 124(5), 2817–2836 (2020). https://doi.org/10.1021/acs.jpcc.9b10616

B. Miehlich, A. Savin, H. Stoll, and H. Preuss, “Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr,” Chem. Phys. Lett. 157(3), 200–206 (1989). https://doi.org/10.1016/0009-2614(89)87234-3

E. Mosconi, A. Selloni, and F. De Angelis, “Solvent effects on the adsorption geometry and electronic structure of dye-sensitized TiO₂: A first-principles investigation,” J. Phys. Chem. C, 116 (9), 5932–5940 (2012). https://doi.org/10.1021/jp209420h

M.S. Ebied, M. Dongol, M. Ibrahim, M. Nassary, S. Elnobi, and A.A. Abuelwafa, “Effect of carboxylic acid and cyanoacrylic acid as anchoring groups on Coumarin 6 dye for dye-sensitized solar cells: DFT and TD-DFT study,” Struct. Chem. 33(6), 1921 1933 (2022). https://doi.org/10.1007/s11224-022-01957-5

M. Xu, X. Li, Z. Sun, and T. Tu, “Suzuki–Miyaura cross-coupling of bulky anthracenyl carboxylates by using pincer nickel N-heterocyclic carbene complexes: An efficient protocol to access fluorescent anthracene derivatives,” Chem. Commun. 49(98), 11539–11541 (2013). https://doi.org/10.1039/c3cc46663a

G.E. Zervaki, P.A. Angaridis, E.N. Koukaras, G.D. Sharma, and A.G. Coutsolelos, “Dye-sensitized solar cells based on triazine-linked porphyrin dyads containing one or two carboxylic acid anchoring groups,” Inorg. Chem. Front. 1(3), 256–270 (2014). https://doi.org/10.1039/c3qi00095h

A. Siddiqui, N. Islavath, T. Swetha, and S.P. Singh, “D–π–A organic dyes derived from the indacenodithiophene core moiety for efficient dye-sensitized solar cells,”Energy Adv. 2(7), 1045–1050 (2023). https://doi.org/10.1039/d3ya00060e

B. O’Regan, and M. Grätzel, “A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO₂ films,” Nature, 353(6346), 737–740 (1991). https://doi.org/10.1038/353737a0

A.K. Biswas, S. Barik, A. Sen, A. Das, and B. Ganguly, “Design of efficient metal-free organic dyes having an azacyclazine scaffold as the donor fragment for dye-sensitized solar cells,” J. Phys. Chem. C, 118(36), 20763–20771 (2014). https://doi.org/10.1021/jp5049953

B. Kippelen, and J.L. Brédas, “Organic photovoltaics,” Energy and Environmental Science, 2(3), 251–261 (2009). https://doi.org/10.1039/b812502n

A.K. Biswas, A. Das, and B. Ganguly, “Can fused-pyrrole rings act as better π-spacer units than fused-thiophene in dye-sensitized solar cells? A computational study,” New J. Chem. 40(11), 9304–9312 (2016). https://doi.org/10.1039/c6nj02040b

R. Hoffmann, “Interaction of Orbitals through Space and through Bonds,” Acc. Chem. Res. 4(1), 1–9 (1971). https://doi.org/10.1021/ar50037a001

R. Nithya, and K. Senthilkumar, “Theoretical studies on the quinoidal thiophene based dyes for dye sensitized solar cell and NLO applications,” Phys. Chem. Chem. Phys. 16(39), 21496–21505 (2014). https://doi.org/10.1039/c4cp02694b

A. Mahmood, S.U.D. Khan, and U.A. Rana, “Theoretical designing of novel heterocyclic azo dyes for dye sensitized solar cells,” J. Comput. Electron. 13(4), 1033–1041 (2014). https://doi.org/10.1007/s10825-014-0628-2

M.A.M. Rashid, D. Hayati, K. Kwak, and J. Hong, “Theoretical investigation of azobenzene-based photochromic dyes for dye-sensitized solar cells,” Nanomaterials, 10(5), 914 (2020). https://doi.org/10.3390/nano10050914

Z. Yang, C. Liu, C. Shao, C. Lin, and Y. Liu, “First-Principles Screening and Design of Novel Triphenylamine-Based D-A Organic Dyes for Highly Efficient Dye-Sensitized Solar Cells,” J. Phys. Chem. C, 119(38), 21852–21859 (2015). https://doi.org/10.1021/acs.jpcc.5b05745

M. Karuppusamy, V. Surya, K. Choutipalli, D. Vijay, and V. Subramanian, “Rational design of novel N-doped polyaromatic hydrocarbons as donors for the perylene based dye-sensitized solar cells,” J. Chem. Sci. (2019), https://doi.org/10.1007/s12039-019-1723-5

H. Assad, R. Ganjoo, and S. Sharma, “A theoretical insight to understand the structures and dynamics of thiazole derivatives,” J. Phys. Conf. Ser. 2267(1), 012063 (2022). https://doi.org/10.1088/1742-6596/2267/1/012063

W. Wang, J. Zhu, Q. Huang, et al. “DFT Exploration of Metal Ion-Ligand Binding: Toward Rational Design of Chelating Agent in Semiconductor Manufacturing,” Molecules, 29(2), 203 (2024). https://doi.org/10.3390/MOLECULES29020308

S. El Mzioui, S.M. Bouzzine, I. Sidir, et al. “Theoretical investigation on π-spacer effect of the D–π–A organic dyes for dye-sensitized solar cell applications: a DFT and TD-BHandH study,” J. Mol. Model. 25(4), 1–12 (2019). https://doi.org/10.1007/s00894-019-3963-1

A.K. Biswas, A. Das, and B. Ganguly, “The influence of noncovalent interactions in metal-free organic dye molecules to augment the efficiency of dye sensitized solar cells: A computational study,” Int. J. Quantum Chem. 117(18), e25415 (2017). https://doi.org/10.1002/qua.25415

M.I. Abdullah, M.R.S.A. Janjua, A. Mahmood, S. Ali, and M. Ali, “Quantum chemical designing of efficient sensitizers for dye sensitized solar cells,” Bull. Korean Chem. Soc. 34(7), 2093–2098 (2013) https://doi.org/10.5012/BKCS.2013.34.7.2093

M. Prakasam, R. Baskar, K. Gnanamoorthi, and K. Annapoorani, “Triphenylamine Based Organic Dyes with Different Spacers for Dye-Sensitized Solar Cells: A First Principle Study,” Int. J. Adv. Sci. Eng. 5(4), 1118–1124 (2019). https://doi.org/10.29294/IJASE.5.4.2019.1118-1124

Y. Li, Y. Li, P. Song, F. Ma, J. Liang, and M. Sun, “Screening and design of high-performance indoline-based dyes for DSSCs,” RSC Adv. 7(33), 20520–20536 (2017). https://doi.org/10.1039/c6ra28396a

C. Sun, Y. Li, P. Song, and F. Ma, “An experimental and theoretical investigation of the electronic structures and photoelectrical properties of ethyl red and carminic acid for DSSC application,” Materials (Basel), 9(10), 813 (2016). https://doi.org/10.3390/ma9100813

M. Xie, F.-Q. Bai, H.-X. Zhang, and Y.-Q. Zheng, “The influence of inner electric field on the performance of three types of Zn-porphyrin sensitizers in dye sensitized solar cells: A theoretical study,” J. Mater. Chem. C, 4, 10130-10145 (2016). https://doi.org/10.1039/C6TC02457B

M. Xie, L. Hao, R. Jia, J. Wang, and F. Q. Bai, “Theoretical study on the influence of electric field direction on the photovoltaic performance of aryl amine organic dyes for dye-sensitized solar cells,” New J. Chem. 43(2), 651–661 (2019)m https://doi.org/10.1039/C8NJ04360D

M. Hachi, S. El Khattabi, A. Fitri, et al. “DFT and TD-DFT studies of the π-bridge influence on the photovoltaic properties of dyes based on thieno[2,3-bindole,” J. Mater. Environ. Sci. 9(4), 1200–1211 (2018).

P.J. Holliman, K.J. Al-Salihi, A. Connell, M.L. Davies, E.W. Jones, and D.A. Worsley, “Development of selective, ultra-fast multiple co-sensitizations to control dye loading in dye-sensitized solar cells,” RSC Adv. 4(5), 2515–2522 (2013). https://doi.org/10.1039/C3RA42131G

E.C. Prima, H.S. Nugroho, Nugraha, G. Refantero, C. Panatarani, and B. Yuliarto, “Performance of the dye-sensitized quasi-solid state solar cell with combined anthocyanin-ruthenium photosensitizer,” RSC Adv. 10(60), 36873–36886 (2020). https://doi.org/10.1039/D0RA06550A

Published
2025-12-08
Cited
How to Cite
Bahrani, F., Resan, S., Hameed, R., & Al-Anber, M. (2025). Impact of Donor-Acceptor Positions to Tune Efficient Dye-Sensitized Solar Cells: DFT/TD-DFT Study. East European Journal of Physics, (4), 627-634. https://doi.org/10.26565/2312-4334-2025-4-66
Issue
No. 4 (2025): East European Journal of Physics
Section
Original Papers

Copyright (c) 2025 F. Bahrani, S. Resan, R. Hameed, M. Al-Anber

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Authors who publish with this journal agree to the following terms:

    • Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgment of the work's authorship and initial publication in this journal.
    • Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in this journal.
    • Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).