Theoretical study on charge transport of quinacridone polymorphs

The charge carrier transporting ability in the polymorphism of quinacridone (QA) has been studied using density‐functional theory and Marcus charge transport theory. The theoretical results indicated quinacridone has good electron transport ability and electron mobilities of all the polymorphism are at 10^?2 magnitude. But its hole mobility, which varied with the different molecular packing, is at range of 10^?1–10^?3 magnitude. The difference of charge carrier mobilities among the polymorphism is originated from the different packing mode. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011