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Theoretical design study on photophysical property of the B–N derivatives for OLED applications

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Abstract

The photophysical properties of a series of multifunctional compounds applied in organic light-emitting diode (OLED) materials have been studied by quantum chemistry. These compounds have been integrated by an electron and hole transporting component as well as an emitting component into the donor–π–acceptor (D–π–A) structures. To reveal the relationship between the structures and properties of these multifunctional electroluminescent materials, the ground- and excited-state geometries were optimized at the B3LYP/6-31G(d), HF/6-31G(d), and CIS/6-31G(d) levels, respectively. The ionization potentials and electron affinities were computed. The mobilities of hole and electron in these compounds were studied computationally based on the Marcus electron transfer theory. The maximum absorption and emission wavelengths of compounds 14 were calculated by time-dependent density functional theory method. As a result of these calculations, it was concluded that the electron injections of compounds 26 are much easier than Mes2B[p-4,4′-biphenyl-NPh(1-naphthyl)] (BNPB) due to the introduction of the thiophene group, anthracene group, and N=N as a part of the π-conjugated bridge, compounds 5 and 6 can act as electron transport and hole transport materials, respectively. Compounds 1 and 2 have higher electron mobility and light-emitting efficiency as compared to compounds 3 and 4. Compounds 3 and 4 have quite longer fluorescence lifetimes than compounds 1 and 2 due to the larger Stoke’s shifts.

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Acknowledgments

This work is supported by the Major State Basis Research Development Program (No. 2002CB 613406) and the National Natural Science Foundation of China (No. 20673045).

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Correspondence to Ai-Min Ren.

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Zou, LY., Zhang, ZL., Ren, AM. et al. Theoretical design study on photophysical property of the B–N derivatives for OLED applications. Theor Chem Acc 126, 361–369 (2010). https://doi.org/10.1007/s00214-009-0695-9

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