Density functional theory calculations of charge transport properties of 'plate-like' coronene topological structures.

Charge transport rate is one of the key parameters determining the performance of organic electronic devices. In this paper, we used density functional theory (DFT) at the M06-2X/6−31 $$+$$ G(d) level to compute the charge transport rates of nine coronene topological structures. The results show that the energy gap of these nine coronene derivatives is in the range 2.90-3.30 eV, falling into the organic semiconductor category. The size of the conjugate ring has a large influence on the charge transport properties. Incorporation of methyl groups on the rigid core of tetrabenzocoronene and hexabenzocoronene is more conducive to the hole transport of the molecule than incorporating methoxyl groups. The derivatisation of a 'long plate-like' coronene with methoxyl groups facilitates both hole and electron transport. This class of molecules can thus be used in the design of ambipolar transport semiconductor materials. Graphical Abstract:: JCSC-D-16-01407 SYNOPSIS Density functional theory was used to compute the charge transport rates of three series nine coronene topological structures at the M06-2X/6−31+G(d) level. Tetrabenzocoronene (series a) and hexabenzocoronene (series b) could be candidates for a hole-transporting (p-type) organic semiconductor material, and 'long plate-like' coronene topological structures (series c) could be used as an ambipolar transport material. [ABSTRACT FROM AUTHOR]