Theoretical study on charge transport of quinacridone polymorphs

摘要

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.