Study of the Charge Transfer Rate and Injection Dynamic of Indoline Dye Contacting TiO2 in a Sensitized Solar Cell

Mohamad Hady  Mahdi; Hadi J.M. Al-Agealy

doi:10.30526/39.3.4336

Authors

Mohamad Hady Mahdi Department of Physics College of Education for Pure Sciences (Ibn-ALHaitham), University of Baghdad, Baghdad,Iraq https://orcid.org/0009-0004-9900-4526
Hadi J.M. Al-Agealy Department of Physics College of Education for Pure Sciences (Ibn-ALHaitham), University of Baghdad, Baghdad,Iraq https://orcid.org/0000-0002-6876-7692

DOI:

https://doi.org/10.30526/39.3.4336

Keywords:

Charge Transfer, Indoline, D102 dye, TiO2

Abstract

In this study, the theoretical framework relied on the quantum charge (electron) transfer theory to investigate and calculate the probability of transfer and charge transport behavior in the heterojunction D102/TiO₂ device. Electronic transport characteristics were calculated using MATLAB simulations, assuming continuum levels for both the D102 dye and the TiO₂ semiconductor. The transition rate of the D102/TiO₂ heterojunction was found to depend on the reorganization energy, strength of coupling, heterojunction, and intrinsic D102 and TiO₂ properties. The charge transition process was examined over a range of strength couplings (0.387–1.244) × 10⁻³ eV/state and concentrations in the range (2–7) × 10³⁰ cm⁻³ using DCM and butanol solvents at room temperature. The results indicate that the transition rate increases with increased reorganization energy, strength coupling, and concentration. Under identical coupling and concentration conditions, the D102/TiO₂ with butanol demonstrates a significantly high transition rate (≈12%) compared to the D102/TiO₂ device with the DCM solvent. The enhancement of electron transport in D102/TiO₂ suggests that it is suitable for improved transfer in heterojunction D102/TiO₂ applications

Author Biographies

Mohamad Hady Mahdi, Department of Physics College of Education for Pure Sciences (Ibn-ALHaitham), University of Baghdad, Baghdad,Iraq

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Hadi J.M. Al-Agealy, Department of Physics College of Education for Pure Sciences (Ibn-ALHaitham), University of Baghdad, Baghdad,Iraq

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References

1. Zakari A, Tawiah V, Khan I, Alvarado R, Li G. Ensuring sustainable consumption and production pattern in Africa: Evidence from green energy perspectives. Energy Policy. 2022;169:113183. https://doi.org/10.1016/j.enpol.2022.113183

2. Jayaraj N, Klarin A, Ananthram S. The transition towards solar energy storage: a multi-level perspective. Energy Policy. 2024;192:114209. https://doi.org/10.1016/j.enpol.2024.114209

3. Ali AO, Elgohr AT, El-Mahdy MH, Zohir HM, Emam AZ, Mostafa MG. Advancements in photovoltaic technology: A comprehensive review of recent advances and future prospects. Energy Convers Manag X. 2025;26:100952. https://doi.org/10.1016/j.ecmx.2025.100952

4. Qiu L, Ono LK, Qi Y. Advances and challenges to the commercialization of organic–inorganic halide perovskite solar cell technology. Mater today energy. 2018;7:169–89. https://doi.org/10.1016/j.mtener.2017.09.008

5. Prima EC, Rusliani PF, Suhendi E, Yuliarto B. Performance of dye-sensitized solar cells with mixed three natural pigments and reduced graphene oxide as a counter electrode. Results Opt. 2024;14:100592. https://doi.org/10.1016/j.rio.2023.100592

6. Lazaroiu AC, Gmal Osman M, Strejoiu CV, Lazaroiu G. A comprehensive overview of photovoltaic technologies and their efficiency for climate neutrality. Sustainability. 2023;15(23):16297.

https://doi.org/10.3390/su152316297

7. Sasikumar R, Thirumalaisamy S, Kim B, Hwang B. Dye-sensitized solar cells: Insights and research divergence towards alternatives. Renew Sustain Energy Rev. 2024;199:114549. https://doi.org/10.1016/j.rser.2024.114549

8. Priya P, Stonier AA. Emerging innovations in solar photovoltaic (PV) technologies: The perovskite solar cells and more. Energy Reports. 2025;14:216–42. https://doi.org/10.1016/j.egyr.2025.06.003

9. Panagoda L, Sandeepa R, Perera W, Sandunika DMI, Siriwardhana S, Alwis M. Advancements in photovoltaic (Pv) technology for solar energy generation. J Res Technol Eng. 2023;4(30):30–72. https://doi.org/10.23234337

10. Vemula SK, Chelli SM, Biswas C, Soma VR, Raavi SSK. Adsorption and electron injection studies in N719 sensitized Ag−, Au− implanted and O2 annealed titania films. Opt Mater (Amst). 2024;154:115633. https://doi.org/10.1016/j.optmat.2024.115633

11. Harmoosh MK, Hassooni MA. Theoretical study of electron transfer processes in N749/ZnS semiconductor devices. 2023; 2769)1) https://doi.org/10.1063/5.0129533

12. Madrid-Úsuga D, Suárez OJ, Portacio A. Impact of Molecular π-Bridge Modifications on Triphenylamine-Based Donor Materials for Organic Photovoltaic Solar Cells. Condens Matter. 2025;10(4):52. https://doi.org/10.3390/condmat10040052

13. Wang Z, Wang H, Liang M, Tan Y, Cheng F, Sun Z. Judicious design of indoline chromophores for high-efficiency iodine-free dye-sensitized solar cells. ACS Appl Mater Interfaces. 2014;6(8):5768–78. https://doi.org/10.1021/am500575s

14. Xue Z, Wang L, Liu W, Liu B. Solid-state D102 dye sensitized/poly (3-hexylthiophene) hybrid solar cells on flexible Ti substrate. Renew energy. 2014;72:22–8. https://doi.org/10.1016/j.renene.2014.06.043

15. Kim JY, Kim YH, Kim YS. Indoline dyes with various acceptors for dye-sensitized solar cells. Curr Appl Phys. 2011;11(1):S117–21. https://doi.org/10.1016/j.cap.2010.11.098

16. Brown MD, Parkinson P, Torres T, Miura H, Herz LM, Snaith HJ. Surface energy relay between cosensitized molecules in solid-state dye-sensitized solar cells. J Phys Chem C. 2011;115(46):23204–8. https://doi.org/10.1021/jp207075z

17. Gemeri D, Tremblay JC, Pastore M, Bahmann H. Electronic structure, optical properties, and electron dynamics in organic dye-sensitized TiO2 interfaces by local hybrid density functionals. Chem Phys. 2022;559:111521. https://doi.org/10.1016/j.chemphys.2022.111521

18. Sharma A, Sharma R, Agarwal S, Dhaka MS. Role of transport layers in efficiency enhancement of perovskite solar cells. Renew Sustain Energy Rev. 2025;222:115795. https://doi.org/10.1016/j.rser.2025.115795

19. Hasan MA, Rahman IMM, Uddin J, Chowdhury FI. Study of photosensitizer dyes for high-performance dye-sensitized solar cells application: A computational investigation. Chem Phys Impact. 2024;9:100719. https://doi.org/10.1016/j.chphi.2024.100719

20. Wei-Ling Hsu, Tian-Chiuan Wu, Tung-Lung Wu, Kao-Wei Min, Yu-Yang Tseng, and Teen-Hang Meen.Performance of Dye-sensitized Solar Cells Using Titanium Dioxide and Silver Nanowire Composite Film .Sensors and Materials, 2025;37(3) 821–829. https://doi.org/10.18494/SAM5283

21. Awsha A, Alazoumi S, Elhub B. A Review on the development of TiO2 photoanode for Solar Applications. Albahit J Appl Sci. 2021;2(2):9–16. doi.org/10.3437362

22. Maadhde TS Al, Jumali MH, Al-Agealy HJM, Razak FBA, Yap CC. An investigation of the fill factor and efficiency of molecular semiconductor solar cells. In: Materials Science Forum. Trans Tech Publ; 2021. 373–81. https://doi.org/10.4028/www.scientific.net/MSF.1039.373

23. Al-agealy HJM. Theoretical study of the electronic transition rate production in Alq3 molecule with au metal interface. In: IOP Conference Series: Materials Science and Engineering. IOP Publishing; 2020:12093. https://doi.org/10.1088/1757-899X/871/1/012093

24. Hamann TW, Gstrein F, Brunschwig BS, Lewis NS. Measurement of the free-energy dependence of interfacial charge-transfer rate constants using ZnO/H2O semiconductor/liquid contacts. J Am Chem Soc. 2005;127(21):7815–24. https://doi.org/10.1021/ja0436188

25. Kuss-Petermann M, Wenger OS. Electron transfer rate maxima at large donor–acceptor distances. J Am Chem Soc. 2016;138(4):1349–58. https://doi.org/10.1021/jacs.5b11953

26. Justice P, Marshman E, Singh C. Student understanding of Fermi energy, the Fermi–Dirac distribution and total electronic energy of a free electron gas. Eur J Phys. 2019;41(1):15704. https://doi.org/10.1088/1361-6404/ab537c

27. Leo A, Ambrosio F, Landi A, Peluso A. Electron Transfer Rates in Solution: Toward a Predictive First Principle Approach. Chemistry (Easton). 2023;5(1):97–105.

https://doi.org/10.3390/chemistry5010008

28. Royea W J, Fajardo A. M, Lewis N S. Fermi Golden Rule Approach to Evaluating Outer-SphereElectron-Transfer Rate Constants at Semiconductor/Liquid Interfaces, J Phys Chem. B.1997, 101,11152-11159

29. Zainab A. H. and Mohsin A. H. Studies on The Effect of Temperature on TheCharge Transfer Reaction Rate of N3 Dye WhenContacted With Zinc Sulfide Semiconductor.J Phys Conf Ser. 3028.012010, 2025.DOI:10.1088/1742-6596/3028/1/012010.

30. Hamid ZA, Hassooni MA. Study and Investigation of the Charge Transfer Rate Production in N3-Senstized Dye Contact with ZnS Semiconductor System. Ibn AL-Haitham J Pure Appl Sci. 38(3):217–26. https://doi.org/10.30526/38.3.4114

31. Ayorinde T, Sayes CM. An updated review of industrially relevant titanium dioxide and its environmental health effects. J Hazard Mater Lett. 2023;4:100085. https://doi.org/10.1016/j.hazl.2023.100085

32. O’regan B, Grätzel M. A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films. Nature. 1991;353(6346):737–40. https://doi.org/10.1038/353737a0

33. Bruno DRLTJ. CRC Handbook of Chemistry and Physics, CRC Press, 2014: CRC Handbook of Chemistry and Physics. Bukupedia; 2014.

34. Haynes, W M. Handbook of Chemistry and Physics, 1st Ed. Imprint CRC Press Publ.

35. Lin YJ, Yang SH. Carrier transport and photoresponse for heterojunction diodes based on the reduced graphene oxide-based TiO2 composite and p-type Si. Appl Phys A. 2014;116(1):91–5. https://doi.org/10.1007/s00339-013-8166-5

36. Xu Z, Wu J, Wu T, Bao Q, He X, Lan Z, et al. Tuning the Fermi level of TiO2 electron transport layer through europium doping for highly efficient perovskite solar cells. Energy Technol. 2017;5(10):1820–6. https://doi.org/10.1002/ente.201700377

37. Sotoudeh M, Abbasnejad M, Mohammadizadeh MR. First principles study of hydrogen doping in anatase TiO2. Eur Phys Journal-Applied Phys. 2014;67(3):30401. https://doi.org/10.1051/epjap/2014130582

38. Royea WJ, Fajardo AM, Lewis NS. Fermi golden rule approach to evaluating outer-sphere electron-transfer rate constants at semiconductor/liquid interfaces. J Phys Chem B. 1997;101(51):11152–9. https://doi.org/10.1021/acs.nanolett.5c04484

39. Guillén C. Band Gap Energy and Lattice Distortion in Anatase TiO2 Thin Films Prepared by Reactive Sputtering with Different Thicknesses. Materials (Basel). 2025;18(10):2346.

https://doi.org/10.3390/ma18102346