Abstract
A novel anthracene derivative, disilanyl double-pillared bisanthracene (SiDPBA), has been recently synthesized, which effectively functions as a bipolar carrier transport material in OLEDs. Its charge transport properties have been systemically investigated by band model and hopping model. Band structure calculations of SiDPBA show that the dispersions of the larger valence band and conduction band are comparable, which demonstrates that both electron and hole are favoured for transport, and that SiDPBA has the potential to be used as bipolar transport material from the viewpoint of band model. The density of states and transfer integrals in the main pathways show that it is the edge-to-face CH···π interaction that determines the charge transport property, and that the SiMe2 group contibutes little to it. The calculated charge mobilities of holes and electrons are 0.461 and 0.116 cm2·V–1·s–1, respectively. They are the same order of magnitude, and the electron mobility is on the order of magnitude of perylene-3,4:9,10-tetracarboxylic acid bisimide (PBI) derivatives (0.34 cm2·V–1·s–1). Both models demonstrate that ·SiDPBA has the potential to be used as a bipolar transport material.
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