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A series of pure orange-yellow iridium complexes with low efficiency roll-off: A computational study

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Abstract

The electronic structures and spectroscopic properties of heteroleptic cyclometalated iridium(III) complexes were investigated. The geometries, electronic structures, and the lowest-lying excited states of (DBQ)2Ir(acac) and (MDQ)2Ir(acac) were investigated via density functional theory-based approaches. A series of designed models of (DBQ)2Ir(dpis), (DBQ)2Ir(tpip), (MDQ)2Ir(dpis) and (MDQ)2Ir(tpip) was also calculated for comparison. The structures in the ground and excited states were optimized via B3LYP method. The lowest absorptions and emissions spectra were evaluated via TD-B3LYP and TD-PBE1PBE methods. The computational results reveal that the emission peaks of the designed complexes are at around 585―640 nm, which belong to the orange-yellow wavelength. The frontier molecular orbital properties indicate that the Ir(III) complexes have low efficiency roll-off.

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References

  1. Lowry M. S., Bernhard S., Chem. Eur. J., 2006, 12, 7970

    Article  CAS  Google Scholar 

  2. Wook S., Mei M., You H. K., Woo K., Journal of Luminescence, 2012, 132, 2122

    Article  Google Scholar 

  3. Müllen K., Scherf U., Organic Light-emitting Devices, Wiley-VCH, Weinheim, 2006

    Google Scholar 

  4. Li Z., Meng H., Organic Light-emitting Materials, Devices, CRC Press, Boca Raton, 2006

    Book  Google Scholar 

  5. Yersin H., Highly Efficient OLEDs with Phosphorescent Materials, Wiley-VCH, Weinheim, 2008

    Google Scholar 

  6. Kamtekar K. T., Monkman A. P., Bryce M. R., Adv. Mater., 2010, 22, 572

    Article  CAS  Google Scholar 

  7. Chen W., Lu L., Cheng J., Optik., 2010, 121, 107

    Article  CAS  Google Scholar 

  8. Chou P. T., Chi Y., Chem. Eur. J., 2007, 13, 380

    Article  CAS  Google Scholar 

  9. Sun J., Dong H., Wang H., Miao Y., Xu H., Li J., Wu Y., Xu B., Chem. J. Chinese Universities, 2015, 36(10), 1859

    CAS  Google Scholar 

  10. Holmes R. J., Forrest S. R., Tung Y. J., Kwong R. C., Brown J. J., Garon S., Thompson M. E., Appl. Phys. Lett., 2003, 8, 2422

    Article  Google Scholar 

  11. Tokito S., Iijima T., Suzuri Y., Kita H., Tsuzuki T., Sato F., Appl. Phys. Lett., 2003, 83, 569

    Article  CAS  Google Scholar 

  12. Li J., Djurovich P. I., Alleyne B. D., Yousufuddin M., Ho N. N., Thomas J. C., Peters J. C., Bau R., Thompson M. E., Inorg. Chem., 2005, 44, 1713

    Article  CAS  Google Scholar 

  13. Okada S., Okinaka K., Iwawaki H., Furugori M., Hashimoto M., Mukaide T., Kamatani J., Igawa S., Tsuboyama A., Takiguchi T., Ueno K., Dalton Trans., 2005, 9, 1583

    Article  Google Scholar 

  14. Lyu Y. Y., Byun Y., Kwon O., Han E., Jeon W. S., Das R. R., Char K., J. Phys. Chem. B, 2006, 110, 10303

    Article  CAS  Google Scholar 

  15. Yang C. H., Cheng Y. M., Chi Y., Hsu C. J., Fang F. C., Wong K. T., Chou P. T., Chang C. H., Tsai M. H., Wu C. C., Angew. Chem. Int. Ed., 2007, 46, 2418

    Article  CAS  Google Scholar 

  16. Ho C. L., Wong W. Y., Wang Q., Ma D. G., Wang L. X., Lin Z. Y., Adv. Funct. Mater., 2008, 18, 928

    Article  CAS  Google Scholar 

  17. Chang C. F., Cheng Y. M., Chi Y., Chiu Y. C., Lin C. C., Lee G. H., Chou P. T., Chen C. C., Chang C. H., Wu C. C., Angew. Chem. Int. Ed., 2008, 47, 4542

    Article  CAS  Google Scholar 

  18. Kang J. W., Lee S. H., Park H. D., Jeong W. I., Yoo K. M., Park Y. S., Kim J. J., Appl. Phys. Lett., 2007, 90, 223508

    Article  Google Scholar 

  19. Song M. X., Hao Z. M., Wu Z. J., Song S. Y., Zhou L., Deng R. P., Zhang H. J., J. Phys. Org. Chem., 2013, 26, 840

    Article  CAS  Google Scholar 

  20. Song M. X., Hao Z. M., Wu Z. J., Song S. Y., Zhou L., Deng R. P., Zhang H. J., International Journal of Quantum Chemistry, 2013, 113, 1641

    Article  CAS  Google Scholar 

  21. Song M. X., Wang G. F., Wang J., Wang Y. H., Bai F. Q., Qin Z. K., Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015, 134, 406

    Article  CAS  Google Scholar 

  22. Sun Y., Noel C. G., Kanno H., Ma B., Mark E. T., Stephen R. F., Nature, 2006, 440, 908

    Article  CAS  Google Scholar 

  23. Williams E. L., Haavisto K., Li J., Jabbour G. E., Adv. Mater., 2007, 19, 197

    Article  CAS  Google Scholar 

  24. Sun Y., Forrest S. R., Appl. Phys. Lett., 2007, 91, 263503

    Article  Google Scholar 

  25. Zhu Y. C., Zhou L., Li H. Y., Xu Q. L., Teng M. Y., Zheng Y. X., Zuo J. L., Zhang H. J., Zheng X. Y., Adv. Mater., 2011, 23, 4041

    Article  CAS  Google Scholar 

  26. Wu L. L., Tsai S. H., Guo T. F., Yang C. H., Sun I. W., J. Lumin., 2007, 126, 687

    Article  CAS  Google Scholar 

  27. Li M., Zeng H., Meng Y., Sun H., Liu S., Lu Z., Huang Y., Pu X., Dalton Trans., 2011, 40, 7153

    Article  CAS  Google Scholar 

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Correspondence to Dongfei Li or Zhengkun Qin.

Additional information

Supported by the National Natural Science Foundation for Creative Research Group, China(No.21003057), the China Postdoctoral Science Foundation(No.2013M541286) and the Science and Technology Planning Project of Jilin Province, China(Nos. 20101512, 20110320, 201201078, 20140520109JH and 20150414003GH).

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Song, M., Huang, J., Bai, F. et al. A series of pure orange-yellow iridium complexes with low efficiency roll-off: A computational study. Chem. Res. Chin. Univ. 32, 451–454 (2016). https://doi.org/10.1007/s40242-016-5425-y

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  • DOI: https://doi.org/10.1007/s40242-016-5425-y

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