Abstract: Organic π-conjugated semiconductor materials have been extensively used in organic light-emitting diodes(OLEDs). Among them, carbazole derivatives are commonly used as hole-transporting materials. Here, the electronic structure and transport properties of Dibenzo[2,3:5,6]pyrrolizino[1,7-bc]indolo-[1,2,3-lm]carbazole(DiPICz) were investigated systematically by means of semiclassical Marcus charge transfer theory at the density functional theory level. The results indicate that the mobility of electron is 5.81 × 10^-2 cm²·V^-1·s^-1, which is two orders of magnitude higher than that of hole(6.02×10^-4 cm²·V^-1·s^-1), indicative of abnormal electron-transporting materials. We further proved that both the small electron internal reorganization energies and the character of higher-order molecular packing in its single crystals were crucial to good electron transport properties. In the ‘herringbone’ packing of DiPICz crystal, the presence of typical slipped face-to-face packing and the formation of weak hydrogen bonds such as C-H…N and C-H…π interactions cause two dimensional electron transport networks, which play an important role in electron transport.

Key words: Carbazole derivative DiPICz, Transport property, Density functional theory, Marcus theory