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Rational design of multifunctional star-shaped molecules with a 1,3,5-triazine core and different arms for application in organic light-emitting diodes and organic solar cells

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Abstract

A series of star-shaped 1,3,5-triazine derivatives for intended application in organic light-emitting diodes (OLEDs) and organic solar cells (OSCs) were investigated theoretically to explore their optical, electronic, and charge-transport properties. Analysis of their frontier molecular orbitals (FMOs) indicated that vertical electronic transitions associated with absorption and emission by these derivatives can be characterized as intramolecular charge-transfer (ICT) processes. The calculated results show that the optical, electronic, and charge-transport properties of the derivatives are influenced by the end groups and π-bridges present. Our results suggest that the molecules under investigation could serve as donor materials in OSCs and/or luminescent materials in OLEDs. In addition, all of the molecules are expected to be promising candidates for hole- and electron-transport materials. Based on our results, we were able to propose a rational method of designing multifunctional materials for application in OLEDs and OSCs.

A series of multifunctional star-shaped small molecules were investigated as charge-transport and luminescent materials for OLEDs as well as charge-transport and donor materials for OSCs.

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Acknowledgments

Financial support from the Research Program of Sciences at the Universities of Inner Mongolia Autonomous Region (no. NJZZ235) and the Natural Science Foundation of Inner Mongolia Autonomous Region (no. 2014MS0214) is gratefully acknowledged.

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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

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  1. Ruifa Jin
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Correspondence to Ruifa Jin.

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Jin, R. Rational design of multifunctional star-shaped molecules with a 1,3,5-triazine core and different arms for application in organic light-emitting diodes and organic solar cells. J Mol Model 21, 219 (2015). https://doi.org/10.1007/s00894-015-2761-7

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