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Designing indaceno thiophene–based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches

  • Maryam Ajmal
  • Usman AliEmail author
  • Ayesha JavedEmail author
  • Amina Tariq
  • Zufishan Arif
  • Javed Iqbal
  • Muhammad Shoaib
  • Tanveer Ahmed
Original Paper

Abstract

Nowadays, scientists are trying to develop low-cost fullerene free acceptors for small organic photovoltaic cells in order to overcome the limitations of fullerene derivatives. Current research work deals with theoretical study on three non-fullerene acceptors based on indaceno, dithiophene core, and thiophene bridge units linked with dissimilar end non-fullerene groups which act as strong acceptor moieties. Different optoelectronic characteristics of the designed molecules were calculated and compared with the reference compound R (indaceno dithiophene–based fused ring acceptor) which is recently reported. Results shows that C2 and C3 exhibit broad absorption spectrum and lower band gap whereas C2 and C1 exhibit highest open-circuit voltages VOC value with B3LYP and MPW1PW91 functionals respectively as compared with the R. All designed molecules have high dipole moment values, lower value of hole reorganization energy λh than electron reorganization energy λe which reflects that our designed acceptor molecules are good candidates for organic photovoltaics.

Graphical abstract

Absorption spectra of R and three designed non-fullerene acceptors with strong absorption band in the visible region of solar cells spectrum.

Keywords

Indaceno thiophene Malonitrile Bulk hetrojunction devices Non-fullerene acceptors Reorganization energy 

Notes

Acknowledgments

The authors acknowledge the technical support provided by the Department of Chemistry, University of Agriculture, Faisalabad, 38040, Pakistan.

Funding information

The study was financially supported by the Department of Chemistry, University of Agriculture, Faisalabad, 38040, Pakistan.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

894_2019_4198_MOESM1_ESM.docx (552 kb)
ESM 1 (DOCX 551 kb)

References

  1. 1.
    Ku J, Lansac Y, Jang YH (2011). J Phys Chem C 115:21508–21516CrossRefGoogle Scholar
  2. 2.
    Bagher AM (2014). Int J Renew Sustain Ener 3:53–58CrossRefGoogle Scholar
  3. 3.
    Bai H, Wang Y, Cheng P, Li Y, Zhu D, Zhan X (2014). ACS Appl Mater Interfaces 6:8426–8433CrossRefGoogle Scholar
  4. 4.
    Qiu B, Xue L, Yang Y, Bin H, Zhang Y, Zhang C, Xiao M, Park K, Morrison W, Zhang Z-G (2017). Chem Mater 29:7543–7553CrossRefGoogle Scholar
  5. 5.
    Lin F, Huang W, Sun H, Xin J, Zeng H, Yang T, Li M, Zhang X, Ma W, Liang Y (2017). Chem Mater 29:5636–5645CrossRefGoogle Scholar
  6. 6.
    Chang M, Wang Y, Qiu N, Yi YQQ, Wan X, Li C, Chen Y (2017). Chin J Chem 35:1687–1692CrossRefGoogle Scholar
  7. 7.
    Q. Wang, Y. Li, P. Song, R. Su, F. Ma, Y. Yang, Polymers, 9 (2017) 692Google Scholar
  8. 8.
    Bari A, Irfan M, Zara Z, Eliasson B, Ayub K, Iqbal J (2017). J Mol Struct 1143:8–19Google Scholar
  9. 9.
    Bourass M, Amine A, Hamidi M, Bouachrine M (2017). New organic dyes based on phenylenevinylene for solar cells: DFT and TD-DFT investigation. Karbala International Journal of Modern Science, 3(2):75–82CrossRefGoogle Scholar
  10. 10.
    Wang J-L, Xiao F, Yan J, Liu K-K, Chang Z-F, Zhang R-B, Wu H-B, Cao Y (2016). J Mater Chem A 4:2252–2262CrossRefGoogle Scholar
  11. 11.
    Manzoor F, Iqbal J, Zara Z, Eliasson B, Mahr MS, Ayub K (2018). ChemistrySelect 3:1593–1601CrossRefGoogle Scholar
  12. 12.
    Bourass M, Benjelloun AT, Benzakour M, Mcharfi M, Hamidi M, Bouzzine SM, Bouachrine M (2016). Chem Cent J 10:67CrossRefGoogle Scholar
  13. 13.
    Zara Z, Iqbal J, Ayub K, Irfan M, Mahmood A, Khera RA, Eliasson B (2017). J Mol Struct 1149:282–298CrossRefGoogle Scholar
  14. 14.
    Bourass M, Benjelloun AT, Benzakour M, Mcharfi M, Jhilal F, Serein-Spirau F, Sotiropoulos JM, Bouachrine M (2017). J Saudi Chem Soc 21:563–574CrossRefGoogle Scholar
  15. 15.
    Turkoglu G, Cinar ME, Ozturk T (2017). Top Curr Chem 375:84CrossRefGoogle Scholar
  16. 16.
    Ali U, Javed A, Tallat A, Iqbal J, Raza A (2019) Molecular designing of four high performance pyrazine-based non-fullerene acceptor materials with naphthalene diimide-based small organic solar cells. J Mol Model 25(2):50CrossRefGoogle Scholar

Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of AgricultureFaisalabadPakistan
  2. 2.Punjab Bio Energy InstituteUniversity of AgricultureFaisalabadPakistan
  3. 3.Department of ZoologyUniversity of OkaraOkaraPakistan

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