SpringerLink
Log in

Effect of Seleno-Thiophene π-Linkers on Electronic and Photovoltaic Properties of Boro-Phenothiazine Donors for DSSCs Application: TD-DFT and DFT Methods

  • STRUCTURE OF MATTER AND QUANTUM CHEMISTRY
  • Published:
Russian Journal of Physical Chemistry A Aims and scope Submit manuscript

Abstract

In this paper, a theoretical study on the electronic and photovoltaic properties are presented for eleven dye-sensitizers and their respective dye-TiO2 couples, using DFT and TD-DFT methods. The dye-sensitizers are of the form D–π–A dyes, with boro-phenothiazine derivatives as electron donors, π-conjugated bridge is based on the thiophene/selenophene and 2-cyanoacrylic acid as the electron acceptor unit. The global descriptors and photovoltaic properties of the dye-sensitizers are evaluated and results reveal those dyes with CH3-, CH3O-, and benzyl-substituents on the boro-phenothiazine donor have shorter r2 bond lengths, increase in θ2 planarity, lower band gap, enhance Voc and strong electron injecting abilities. Also, changing of thiophene π-linker to thieno[3,2-b]thiophene analogues shift λmax to longer wavelength, shorten r2 and slightly increase θ2 planarity. All the dye-sensitizers are viable candidates for application as sensitizers in DSSCs, and the auxiliary donor groups, as well as conjugated π-linkers finetune the electronic, optical and photovoltaic properties for better performance of the dye-sensitizers in improving DSSC.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Subscribe and save

Springer+ Basic
EUR 32.99 /Month
  • Get 10 units per month
  • Download Article/Chapter or Ebook
  • 1 Unit = 1 Article or 1 Chapter
  • Cancel anytime
Subscribe now

Buy Now

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1.
Fig. 2.
Fig. 3.
Fig. 3.
Fig. 4.

REFERENCES

  1. A. Arunkumar, S. Shanavas, and P. M. Anbarasan, J. Comput. Electron. 17, 1410 (2018).

    Article  CAS  Google Scholar 

  2. I. O. Abdulsalami, B. Semire, A. B. Isa, O. B. Adenike, H. S. Bolarinwa, and A. I. Egunjobi, Fountain J. Nat. Appl. Sci. 5, 25 (2016).

    CAS  Google Scholar 

  3. O. A. Ibrahim, I. A. Bello, B. Semire, H. S. Bolarinwa, and A. Boyo, Int. J. Phys. Sci. 11 (8), 104 (2016).

    Article  CAS  Google Scholar 

  4. A. O. Boyo, O. S. Oseni, O. A. Ibrahim, R. O. Kesinro, F. S. Akingbade, A. M. Oladepo, and P. Okafor, IOP Conf. Ser. 665, 012034 (2021). https://doi.org/10.1088/1755-1315/665/1/012034

  5. R. Kacimi, M. Raftani, T. Abram, A. Azaid, H. Ziyat, L. Bejjit, M. N. Bennani, and M. Bouachrine, Heliyon 7, e07171 (2021).

  6. N. Wazzan, Arab. J. Chem. 15, 103969 (2022).

  7. L.-C. C. Coetzee, A. S. Adeyinka, and N. Magwa, Energies 15, 4913 (2022).

    Article  CAS  Google Scholar 

  8. A. Sasahara, K. Fujio, N. Koide, L. Han, and H. Onishi, Surf. Sci. 604, 106 (2010).

    Article  ADS  CAS  Google Scholar 

  9. M. Steiner, G. Siefer, T. Schmidt, M. Wiesenfarth, F. Dimroth, and A. W. Bett, J. Photovolt. 6, 1020 (2017).

  10. F. Arjmand, Z. Rashidi Ranjbar, and E. G. H. Fatemi, Heliyon 8 (11), e11692 (2022).

  11. N. Tomar, A. Agrawal, V. S. Dhaka, and P. K. Surolia, Solar Energy 207, 59 (2020).

    Article  ADS  CAS  Google Scholar 

  12. M. Yahya, A. Bouziani, C. Ocak, Z. Seferoğlu, and M. Sillanpää, Dyes Pigments 192, 109227 (2021).

  13. N. Sekar and V. Y. Gehlot, Resonance 15, 819 (2010).

    Article  CAS  Google Scholar 

  14. G. Tadeson and R. G. Sabat, ACS Omega 4, 21862 (2019).

    Article  PubMed  PubMed Central  CAS  Google Scholar 

  15. Chi-Shun Tu, Pin-Yi Chen, Cheng-Sao Chen, R. R. Chien, H. V. Schmidt, and Chun-Yen Lin, Acta Mater. 149, 248 (2018).

    Article  ADS  CAS  Google Scholar 

  16. T. Khamrang, M. Velusamy, M. Jaccob, M. Ramesh, and M. Kathiresan, Phys. Chem. Chem. Phys. 20, 6264 (2018).

    Article  PubMed  CAS  Google Scholar 

  17. J. Yang, P. Ganesan, J. Teuscher, T. Moehl, Y. J. Kim, C. Yi, P. Comte, K. Pei, T. W. Holcombe, M. K. Nazeeruddin, J. Hua, S. M. Zakeeruddin, H. Tian, and M. Grätzel, J. Am. Chem. Soc. 136, 5722 (2014).

    Article  PubMed  CAS  Google Scholar 

  18. W. Xu, B. Peng, J. Chen, M. Liang, and F. Cai, J. Phys. Chem. C 112, 874 (2008).

    Article  CAS  Google Scholar 

  19. L. Tan, J. Huang, Y. Shen, L. **ao, J. Liu, and D. Kuang, J. Mater. Chem. A 2, 8988 (2014).

    Article  CAS  Google Scholar 

  20. B. Semire, A. Oyebamiji, and O. A. Odunola, Res. Chem. Intermed. 42, 4605 (2016)

    Article  CAS  Google Scholar 

  21. B. Semire, A. K. Oyebamiji, and O. A. Odunola, Res. Chem. Intermed. 43, 1863 (2017).

    Article  CAS  Google Scholar 

  22. C. Teng, X. Yang, C. Yuan, C. Li, R. Chen, H. Tian, S. Li, A. Hagfeldt, and L. Sun, Org. Lett. 11, 5542 (2009).

    Article  PubMed  CAS  Google Scholar 

  23. P. An, J. H. Kim, M. Shin, S. Kim, S. Cho, C. Park, G. Kim, H. W. Lee, J. W. Choi, C. Ahn, and M. Song, Nanomaterials 12, 2309 (2022).

    Article  PubMed  PubMed Central  CAS  Google Scholar 

  24. B, Semire, A, K. Oyebamiji, and O. A. Odunola, Sci. Afric. 7, e00287 (2020).

  25. S. O. Afolabi, B. Semire, O. K. Akiode, T. A. Afolabi, G. A. Adebayo, and M. A. Idowu, Opt. Quant. Electron. 52, 476 (2020).

    Article  CAS  Google Scholar 

  26. S. O. Afolabi, B. Semire, and M. A. El Idowu, Heliyon 7, e06827 (2021).

  27. S, O. Afolabi, B. Semire, O. K. Akiode, and M. A. Idowu, Theor. Chem. Acc. 141, 22 (2022).

  28. M. Lian and J. Chen, Chem. Soc. Rev. 42, 3453 (2013).

    Article  Google Scholar 

  29. Y. Fu, A. Arunkumar, M. Prakasam, and P. M. Anbarasan, Bull. Mater. Sci. 40, 1389 (2017).

    Article  Google Scholar 

  30. Y. Fu, B. Li, H. Liu, B. Xue, and E. Liu, Mater. Chem. Phys. 239, 121970 (2020)

  31. L. B. Tangui, P. Thierry, P. L. Philippe, C. Fredéric, and C. Ilaria, J. Phys. Chem. Lett. 4, 1044 (2013).

    Article  Google Scholar 

  32. S. M. Sartor, C. H. Chrisman, R. M. Pearson, G. M. Miyake, and N. H. Damrauer, J. Phys. Chem. A 124, 817 (2020).

    Article  PubMed  CAS  Google Scholar 

  33. A. F. Buene, M. Christensen, and B. H. Hoff, Molecules 24, 4485 (2019)

    Article  CAS  Google Scholar 

  34. J. M. Park, C. Y. Jung, Y. Wang, H. D. Choi, S. J. Park, P. Ou, W.-D. Jang, and J. Y. Jaung, Dyes Pigm. 170, 107568 (2019)

  35. M. Poddar, P. Gautam, Y. Rout, and R. Misra, Dyes Pigm. 146, 368 (2017).

    Article  CAS  Google Scholar 

  36. A. Ammasi, S. Shajahan, A. Roberto, and M. A. Ponnusamy, Opt. Quant. Electron. 52, 164 (2020).

    Article  Google Scholar 

  37. D. Guichaoua, B. Kulyk, V. Smokal, A. Migalska-Zalas, O. Kharchenko, O. Krupka, O. Kolendo, and B. Sahraoui, Org. Electron. 66, 175 (2019).

    Article  CAS  Google Scholar 

  38. H. Zhu, W. Li, Y. Wu, B. Liu, S. Zhu, X. Li, H. Ågren, and W. Zhu, ACS Sustain. Chem. Eng. 2, 1026 (2014).

    Article  CAS  Google Scholar 

  39. S. Jungsuttiwong, R. Tarsang, T. Sudyoadsuk, V. Promarak, P. Khongpracha, and S. Namuangruk, Org. Electron. 14, 711 (2013).

    Article  CAS  Google Scholar 

  40. A. T. Ramshah, H. S. Muhammad, A. A. S. Syed, N. Nazia, I. Fatima, and A. M. Munawar, J. Comput. Electron. 7 (2), 1 (2018).

    Google Scholar 

  41. S. A. A. Shah, M. H. Sayyad, F. Wahab, K. A. Khan, M. A. Munawar, and H. Elbohy, J. Mater. Sci. Mater. Electron. 27, 4501 (2016).

    Article  CAS  Google Scholar 

  42. J. Gong, K. Sumathy, Q. Qiao, and Z. Zhou, Renew. Sustain. Energy Rev. 68, 234 (2017).

    Article  CAS  Google Scholar 

  43. N. A. Ludin, A. A.-A. Mahmoud, A. B. Mohamad, A. A. H. Kadhum, K. Sopian, and N. S. A. Karim, Renew. Sustain. Energy Rev. 31, 386 (2014).

    Article  CAS  Google Scholar 

  44. A. Mahmood, M. H. Tahir, A. Irfan, A. G. Al-Sehemi, and M. Al-Assiri, Comput. Theor. Chem. 1066, 94 (2015).

    Article  CAS  Google Scholar 

  45. S. B. Novir and S. M. Hashemianzadeh, Spectrochim. Acta, Part A 143, 20 (2015).

    Article  ADS  Google Scholar 

  46. Y. Wu, W. H. Zhu, S. M. Zakeeruddin, and M. Grätzel, ACS Appl. Mater. Interfaces 7, 9307 (2015).

    Article  PubMed  CAS  Google Scholar 

  47. J. Zhang, H. B. Li, Y. Geng, Y. Wu, and Z. Y. Su, J. Mater. Chem. 22, 568 (2012).

    Article  CAS  Google Scholar 

  48. M. P. Balanay and D. H. Kim, J. Phys. Chem. A 121, 6660 (2017).

    Article  PubMed  CAS  Google Scholar 

  49. J. Preat, D. Jacquemin, and E. A. Perpete, Energy Environ. Sci. 3, 891 (2010).

    Article  CAS  Google Scholar 

  50. Spartan’14: Tutorial and User Guide (Wavefunction, Inc., Irvine, CA, 2015)

  51. I. Ahmad, M. Shabbir, G. A.-S. Abdullah, S. A.-A. Mohammad, and K. Abul, Int. J. Electrochem. Sci. 10, 3600 (2015).

    Article  Google Scholar 

  52. M. A. M. Rashid, D. Hayati, K. Kwak, and J. Hon, Nanomaterials 10, 914 (2020).

    Article  PubMed  PubMed Central  Google Scholar 

  53. M. Li, L. Kou, L. Diao, Q. Zhang, Z. Li, Q. Wu, W. Lu, D. Pan, and Z. Wei, J. Phys. Chem. C 119, 9782 (2015).

    Article  CAS  Google Scholar 

  54. A. S. Shalabi, A. M. El Mahdy, H. O. Taha, and K. A. Soliman, J. Phys. Chem. Solids 76, 22 (2015).

    Article  ADS  CAS  Google Scholar 

  55. S. A. Vuai, M. S. Khalfan, and N. S. Babu, Heliyon 7, e08339 (2021)

  56. M. Souilah, M. Hachi, A. Fitri, A. T. Benjelloun, S. El Khattabi, M. Benzakour, M. Mcharfi, and H. Zgou, Res. Chem. Intermed. 47, 875 (2021).

    Article  CAS  Google Scholar 

  57. S. S. Dindorkar and A. Yadav, Solar 2, 12 (2022).

    Article  Google Scholar 

  58. K. Chordiya, M. E. Ali, and M. U. Kahaly, ACS Omega 7, 13465 (2022).

    Article  PubMed  PubMed Central  CAS  Google Scholar 

  59. M. Hachi, S. Bozkurt, A. Fitri, A. T. M. Benjelloun, M. Benzakour, M. Mcharfi, M. Hamidi, and M. Bouachrine, J. Mater. Environ. Sci. 9, 1200 (2018).

    CAS  Google Scholar 

  60. A. El-Khattabi, A. T Fitri, M. Benjelloun, M. Benzakour, M. Mcharfi, M. Hamidi, and M. Bouachrine, J. Mater. Environ. Sci. 9, 841 (2018).

    CAS  Google Scholar 

  61. F. Yan, L. Bingqian, L. Haizhen, X. Bingchun, and L. Erbao, Mater. Chem. Phys. 239, 121970 (2002).

  62. T. Khamrang, M. Velusamy, M. Jaccob, M. Ramesh, M. Kathiresan, and A. Kathiravan, Phys. Chem. Chem. Phys., 206264 (2018).

  63. Z. J. Chermahini and A. N. Chermahin, Theor. Chem. Acc. 136, 34 (2017).

    Article  Google Scholar 

  64. L. R. Domingo, M. Ríos-Gutierrez, and P. Pere, Molecules 21, 748 (2016)

    Article  PubMed  PubMed Central  Google Scholar 

  65. H. Roohi and N. Mohtamadifar, RSC Adv. 12, 11557 (2022).

    Article  ADS  PubMed  PubMed Central  CAS  Google Scholar 

  66. M. Megala and B. J. Rajkumar, J. Comput. Electron. 15, 557 (2016).

    Article  CAS  Google Scholar 

  67. S. Ahmad, E. Guillén, L. Kavan, M. Grätzel, and M. K. Nazeeruddin, Energy Environ. Sci. 6, 3439 (2013).

    Article  CAS  Google Scholar 

  68. M Riccardo, S. S. Gurpreet, C. Marco, O. Simonetta, B. Rita, C. Stefano, C. Isabella, and P. Gianluca, Sci. Rep. 7, 15675 (2017).

    Article  Google Scholar 

  69. N. A. Wazzan, J. Comput. Electron. 18, 375 (2019)

    Article  CAS  Google Scholar 

  70. K. Stalindurai, A. Karuppasamy, and J. D. Peng, Electrochim. Acta 246, 1052 (2017).

    Article  CAS  Google Scholar 

Download references

Funding

This work was supported by ongoing institutional funding. No additional grants to carry out or direct this particular research were obtained.

Author information

Authors and Affiliations

  1. Computational Chemistry Laboratory, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo-State, Nigeria

    Semire Banjo & Odunola Olusegun Ayobami

  2. Department of Chemistry, Nigerian Army University, Biu, Borno State, Nigeria

    Abdulsalami Ibrahim Olasegun

  3. Department of Pure and Applied Chemistry, Osun State University, Osogbo, Nigeria

    Latona Dayo Felix

  4. Department of Chemistry and Industrial Chemistry, Bowen University, Iwo, Osun State, Nigeria

    Oyebamiji Abel Kolawole

  5. Department of Chemistry, Emmanuel Alayande College of Education, Oyo, Oyo State, Nigeria

    Owonikoko Abayomi Dele

  6. Department of Chemistry, Federal University, Lokoja, Kogi State, Nigeria

    Obiyenwa Kehinde Gabriel

  7. Department of Chemistry, Faculty of Natural and Applied Sciences, Hallmark University, Ijebu-Itele, Ogun State, Nigeria

    Odunola Olusegun Ayobami

Authors
  1. Semire Banjo
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Abdulsalami Ibrahim Olasegun
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Latona Dayo Felix
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Oyebamiji Abel Kolawole
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Owonikoko Abayomi Dele
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Obiyenwa Kehinde Gabriel
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Odunola Olusegun Ayobami
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding authors

Correspondence to Semire Banjo or Odunola Olusegun Ayobami.

Ethics declarations

The authors declare that they have no conflicts of interest.

Additional information

Publisher’s Note.

Pleiades Publishing remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Supplementary Information

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Banjo, S., Olasegun, A.I., Felix, L.D. et al. Effect of Seleno-Thiophene π-Linkers on Electronic and Photovoltaic Properties of Boro-Phenothiazine Donors for DSSCs Application: TD-DFT and DFT Methods. Russ. J. Phys. Chem. 97, 3290–3302 (2023). https://doi.org/10.1134/S0036024424010217

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S0036024424010217

Keywords:

Search

Navigation