Fundamental Department, Chinese People's Armed Police Force Academy, Langfang 065000, Hebei, People's Republic of China.
J Phys Chem A. 2011 Aug 25;115(33):9259-64. doi: 10.1021/jp202976m. Epub 2011 Aug 3.
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.
采用密度泛函理论（DFT）和 Marcus 电荷输运理论研究了三（8-羟基喹啉）铝（III）（Alq（3））的多晶型中载流子输运能力。由 mer-Alq（3）分子组成的 α-和 β-Alq（3）具有比空穴传输能力更强的电子传输性能（n 型材料）。相比之下，由 fac-Alq（3）分子形成的 γ-和 δ-Alq（3）具有比电子传输能力更强的空穴传输特性。详细的理论计算表明，原因在于两种异构体的 HOMO 和 LUMO 分布状态的差异，以及不同相的电荷输运途径的不同分子堆积模式。
