title: Theoretical study of isomerism/phase dependent charge transport properties in tris(8-hydroxyquinolinato)aluminum(III).
abstract: The charge carrier transporting ability in the polymorphism of tris(8-hydroxyquinolinato)aluminum(III) (Alq(3)) has been studied using density functional theory (DFT) and Marcus charge transport theory. α- and β-Alq(3) composed of mer-Alq(3) molecules have stronger electron-transporting property (n-type materials) compared with their hole-transporting ability. In contrast, γ- and δ-Alq(3) formed by fac-Alq(3) molecules possess stronger hole-transporting character than their electron-transporting ability. The detailed theoretical calculations indicate the reason lies in the differences of HOMO and LUMO distribution states of the two kinds of isomers, and the different molecular packing modes of charge-transporting pathways for different phases.
authors.affiliation: Fundamental Department, Chinese People's Armed Police Force Academy, Langfang 065000, Hebei, People's Republic of China. gaohz06@mails.jlu.edu.cn
authors.forename: Hongze
authors.initials: H
authors.lastname: Gao
authors.forename: Hongyu
authors.initials: H
authors.lastname: Zhang
authors.forename: Houyu
authors.initials: H
authors.lastname: Zhang
authors.forename: Yun
authors.initials: Y
authors.lastname: Gen
authors.forename: Zhong-Min
authors.initials: ZM
authors.lastname: Su