Skip to main content
SpringerLink
Log in

Design of “push-pull” p-type quinoid-based organic dyes with near-IR absorption: A density function theory study

  • Published:
Journal of the Korean Physical Society Aims and scope Submit manuscript

Abstract

Based on an experimentally synthesized p-type dye QT-1, we screened and designed a series of quinoid-based “push-pull” dyes SPL401 - SPL407 by modifying the π-conjugated linker for ptype dye-sensitized solar cells (p-type DSSC). Further, we systematically calculated their electronic and optical properties by using the density functional theory (DFT) and the time-dependent DFT (TDDFT). The results indicate that compared to QT-1, SPL406 and SPL407, which have not only smaller energy gaps, higher oscillator strength f increased by 70% and 80%, and 141 nm and 110 nm redshifts, respectively, but also a broader absorption spectrum covering the entire visible range to the near-IR region of 1200 nm, may be the most promising candidates among SPL401 - SPL407 for p-type organic sensitizers.

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

Access this article

Log in via an institution

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

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. B. O’Regan and M. Gratzel, Nature 353, 737 (1991).

    Article  ADS  Google Scholar 

  2. J. Gong, J. Liang and K. Sumathy, Renew. Sust. Energ. Rev. 16, 5848 (2012).

    Article  Google Scholar 

  3. M. Grätzel, J. Photoch. Photobio. C 4, 145 (2003).

    Article  Google Scholar 

  4. M. Grätzel, J. Photoch. Photobio. A 164, 3 (2004).

    Article  Google Scholar 

  5. Y. Wu and W. Zhu, Chem. Soc. Rev. 42, 2039 (2013).

    Article  Google Scholar 

  6. Z. Yang, C. Liu, C. Shao, C. Lin and Y. Liu, J. Phys. Chem. C 119, 21852 (2015).

    Article  Google Scholar 

  7. L. L. Sun, T. Zhang, J. Wang, H. Li, L. K. Yan and Z. M. Su, RSC Adv. 5, 39821 (2015).

    Article  Google Scholar 

  8. X. L. Zhang, F. Z. Huang, A. Nattestad, K. Wang, D. C. Fu, A. Mishra, P. Bäuerle, U. Bach and Y. B. Cheng, Chem.Commun. 47, 4808 (2011).

    Article  Google Scholar 

  9. E. A. Gibson, A. L. Smeigh, L. Le Pleux, L. Hammarström, F. Odobel, G. Boschloo and A. Hagfeldt, J. Phys. Chem. C 115, 9772 (2011).

    Article  Google Scholar 

  10. Z. Ji, G. Natu and Y. Wu, ACS Appl. Mater. Inter. 5, 8641 (2013).

    Article  Google Scholar 

  11. F. Wu, S. Zhao, C. Zhong, Q. Song and L. Zhu, RSC Adv. 5, 93652 (2015).

    Article  Google Scholar 

  12. C. J. Wood, G. H. Summers and E. A. Gibson, J. Chem. Commun. 51, 3915 (2012).

    Article  Google Scholar 

  13. L. D’Amario, L. J. Antila, B. Pettersson Rimgard, G. Boschloo and L. Hammarstrom, J. Phys. Chem. Lett. 6, 779 (2015).

    Article  Google Scholar 

  14. P. Qin, H. Zhu, T. Edvinsson, G. Boschloo, A. Hagfeldt and L. Sun, J. Am. Chem. Soc. 130, 8570 (2008).

    Article  Google Scholar 

  15. P. Qin, J. Wiberg, E. A. Gibson, M. Linder, L. Li, A. H. Tore Brinck, B. Albinsson and L. Sun, J. Phys. Chem. C 114, 4738 (2010).

    Article  Google Scholar 

  16. Q. Q. Zhang, K. J. Jiang, J. H. Huang, C. W. Zhao, L. P. Zhang, X. P. Cui, M. J. Su, L. M. Yang, Y. L. Song and X. Q. Zhou, J. Mater. Chem. A 3, 7695 (2015).

    Article  Google Scholar 

  17. S. Powar, Q. Wu, M. Weidelener, A. Nattestad, Z. Hu, A. Mishra, P. Bäuerle, L. Spiccia, Y. B. Cheng and U. Bach, Energ. Environ. Sci. 5, 8896 (2012).

    Article  Google Scholar 

  18. Z. Liu, W. Li, S. Topa, X. Xu, X. Zeng, Z. Zhao, M. Wang, W. Chen, F. Wang, Y. B. Cheng and H. He, ACS Appl. Mater. Inter. 6, 10614 (2014).

    Article  Google Scholar 

  19. J. Klimeš and A. Michaelides, J. Chem. Phys. 137, 120901 (2012).

    Article  ADS  Google Scholar 

  20. V. G. Ruiz, W. Liu, E. Zojer, M. Scheffler and A. Tkatchenko, Phys. Rev. Lett. 108, 146103 (2012).

    Article  ADS  Google Scholar 

  21. P. Stephens, F. Devlin, C. Chabalowski and M. J. Frisch, J. Phys. Chem. Lett. 98, 11623 (1994).

    Google Scholar 

  22. Y. S. Lin, G. D. Li, S. P. Mao and J. D. Chai, J. Chem. Theory. Comput. 9, 263 (2012).

    Article  Google Scholar 

  23. R. Magyar and S. Tretiak, J. Chem. Theory. Comput. 3, 976 (2007).

    Article  Google Scholar 

  24. T. Yanai, D. P. Tew and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004).

    Article  ADS  Google Scholar 

  25. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci et al., Gaussian 09, Revision B.01 (Gaussian Inc., Wallingford, CT, 2009).

    Google Scholar 

  26. B. Delly, J. Chem. Phys. 92, 508 (1990).

    Article  ADS  Google Scholar 

  27. N. A. Benedek, I. K. Snook, K. Latham and I. Yarovsky, J. Chem. Phys. 122, 144102 (2005).

    Article  ADS  Google Scholar 

  28. B. Delley, Phys. Rev. B 66, 155125 (2002).

    Article  ADS  Google Scholar 

  29. F. Zhang, P. Yu, W. Shen, M. Li and R. He, RSC Adv. 5, 64378 (2015).

    Article  Google Scholar 

  30. P. Yu, F. Y. Zhang, M. Li, R. X. He, J. Mater. Sci. 50, 7333 (2015).

    Article  ADS  Google Scholar 

  31. T. Miura, H. Kobayashi and K. Domen, J. Phys. Chem. B 105, 10001 (2001).

    Article  Google Scholar 

  32. T. Zhang, W. Guan, L. Yan, T. Ma, J. Wang and Z. Su, Phys. Chem. Chem. Phys. 17, 5459 (2015).

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Beijing Key Laboratory of Optical Detection Technology for Oil and Gas, College of Science, China University of Petroleum, Beijing, 102249, China

    Zhenqing Yang, Juan Li, Yun Liu & Wansong Zhang

Authors
  1. Zhenqing Yang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Juan Li
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Yun Liu
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Wansong Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding authors

Correspondence to Zhenqing Yang or Wansong Zhang.

Additional information

These authors contributed equally to the work.

Electronic supplementary material

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Yang, Z., Li, J., Liu, Y. et al. Design of “push-pull” p-type quinoid-based organic dyes with near-IR absorption: A density function theory study. Journal of the Korean Physical Society 70, 758–764 (2017). https://doi.org/10.3938/jkps.70.758

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.3938/jkps.70.758

Keywords

Search

Navigation