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Int. J. Mol. Sci. 2017, 18(10), 2178; https://doi.org/10.3390/ijms18102178

Theoretical Investigations of the Photophysical Properties of Star-Shaped π-Conjugated Molecules with Triarylboron Unit for Organic Light-Emitting Diodes Applications

1
College of Chemistry and Chemical Engineering, Chifeng University, Chifeng 024000, China
2
Inner Mongolia Key Laboratory of Photoelectric Functional Materials, Chifeng University, Chifeng 024000, China
*
Author to whom correspondence should be addressed.
Received: 15 September 2017 / Revised: 13 October 2017 / Accepted: 17 October 2017 / Published: 18 October 2017
(This article belongs to the Section Materials Science)
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Abstract

The density functional theory (DFT) and time-dependent DFT (TD-DFT) methodologies have been applied to explore on a series of star-shaped π-conjugated organoboron systems for organic light-emitting diode (OLED) materials. The compounds under investigation consist of benzene as π-bridge and different core units and triarylboron end groups. Their geometry structures, frontier molecular orbital (FMO) energies, absorption and fluorescence spectra, and charge transport properties have been investigated systematically. It turned out that the FMO energy levels, the band gaps, and reorganization energies optical are affected by the introduction of different core units and triarylboron end groups. The results suggest that the designed compounds are expected to be promising candidates for luminescent materials. Furthermore, they can also serve as hole and/or electron transport materials for OLEDs. View Full-Text
Keywords: organoborons molecules; electronic and optical properties; charge transport property; organic light-emitting diodes (OLEDs) organoborons molecules; electronic and optical properties; charge transport property; organic light-emitting diodes (OLEDs)
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Jin, R.; Zhang, X.; Xiao, W.; Luo, D. Theoretical Investigations of the Photophysical Properties of Star-Shaped π-Conjugated Molecules with Triarylboron Unit for Organic Light-Emitting Diodes Applications. Int. J. Mol. Sci. 2017, 18, 2178.

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