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Rational design of diketopyrrolopyrrole-based multifunctional materials for organic light-emitting diodes and organic solar cells

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Abstract

A series of donor–acceptor diketopyrrolopyrrole derivatives has been investigated to reveal their optical, electronic, and charge transport properties for applications in organic light-emitting diodes (OLEDs) and organic solar cells (OSCs). The calculated results show that their optical, electronic, and charge transport properties are affected by the different end groups. The introduction of the 2,5-diphenylthiophene, benzo[c]isothiazole, benzo[c]thiophene, benzo[c]thiophene, 2,4-dihydrobenzo[d]thiazole, and thieno[3,4-b][1,4] dioxine end groups can broaden absorption spectrum and improve charge transport property of the designed compounds. Our results suggest that the designed compounds can serve as donor materials for OSCs and luminescent materials for OLEDs. In addition, the mobility of the designed compounds is also investigated. They are expected to be promising candidates for hole and electron transport materials. On the basis of investigated results, we proposed a rational way for the design of multifunctional materials for OLED and OSC applications.

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Acknowledgements

This work was supported by NSFC (No. 21563002), the Research Program of Sciences at Universities of Inner Mongolia Autonomous Region (No. NJZZ235), and the Natural Science Foundation of Inner Mongolia Autonomous Region (No. 2015MS0201).

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Authors and Affiliations

  1. Inner Mongolia Key Laboratory of Photoelectric Functional Materials, College of Chemistry and Chemical Engineering, Chifeng University, Chifeng, 024000, China

    Ruifa Jin, Xiaofei Zhang & Wenmin Xiao

  2. Research Center for Advanced Materials Science, Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia

    Ahmad Irfan

Authors
  1. Ruifa Jin
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  2. Xiaofei Zhang
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  3. Wenmin Xiao
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  4. Ahmad Irfan
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Correspondence to Ruifa Jin.

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Jin, R., Zhang, X., Xiao, W. et al. Rational design of diketopyrrolopyrrole-based multifunctional materials for organic light-emitting diodes and organic solar cells. Theor Chem Acc 137, 145 (2018). https://doi.org/10.1007/s00214-018-2347-4

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