A theoretical study of bipolar organic transport material: Disilanyl double-pillared bisanthracene (SiDPBA)

• Published in: Canadian journal of chemistry Vol. 89; no. 10; pp. 1257 - 1263
• Main Authors: Yang, Gui-Xia, Fan, Hai-Lin, Niu, Xiao-Di, Huang, Zong-Hao
• Format: Journal Article
• Language: English
• Published: Ottawa NRC Research Press 01-11-2011; Canadian Science Publishing NRC Research Press
• Subjects: Anthracene; band model; Carrier transport; Charge density; Charge materials; Charge transfer; Charge transport; Chemical synthesis; Chemistry; Conduction bands; disilanyl bisanthracène à double pilier; disilanyl double-pillared bisanthracene; Dispersions; DPBA; Electron mobility; Electrons; hopping model; Mathematical analysis; Mathematical models; modèle de bande; modèle des sauts; Organic light emitting diodes; transfert de charge; Transport properties; Valence band; China
• ISSN: 0008-4042; 1480-3291
• DOI: 10.1139/v11-085

A novel anthracene derivative, disilanyl double-pillared bisanthracene (
Si
DPBA), 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
Si
DPBA 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
Si
DPBA 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 SiMe
2
group contibutes little to it. The calculated charge mobilities of holes and electrons are 0.461 and 0.116 cm
2
·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 cm
2
·V
–1
·s
–1
). Both models demonstrate that ·
Si
DPBA has the potential to be used as a bipolar transport material.