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Ming-Xing Song, Zhao-Min Hao, Zhi-Jian Wu, Shu-Yan Song, Liang Zhou, Rui-Ping Deng and Hong-Jie Zhang Efficient blue-emitting Ir(III) complexes with phenyl-methyl-benzimidazolyl and picolinate ligands: A DFT and time-dependent DFT study International Journal of Quantum Chemistry 113

Article first published online: 8 JAN 2013 | DOI: 10.1002/qua.24379

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Luminescent transition metal complexes are central to the high efficiencies obtained in phosphorescent organic light-emitting diodes (OLEDs). The development of high-efficiency red and green phosphors has revolutionized the display industry. However, the search for a high-efficiency pure-blue material has proven to be elusive. In this article, a series of Ir-based complexes are studied using time-dependent density functional theory. These complexes show desirable emission and charge injection characteristics, rendering them suitable for OLED displays.

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