Theoretical Study of Isomerism/Phase Dependent Charge Transport Properties in Tris(8-hydroxyquinolinato)aluminum(III)

被引：12

作者：

Gao, Hongze ^{[1
,2
]}

Zhang, Hongyu ^{[3
]}

Zhang, Houyu ^{[3
]}

Gen, Yun ^{[2
]}

Su, Zhong-Min ^{[2
,3
]}

机构：

[1] Chinese Peoples Armed Police Force Acad, Fundamental Dept, Langfang 065000, Hebei, Peoples R China

[2] NE Normal Univ, Fac Chem, Inst Funct Mat Chem, Changchun 130024, Jilin, Peoples R China

[3] Jilin Univ, State Key Lab Supramol Struct & Mat, Changchun 130012, Jilin, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 33期

基金：

中国国家自然科学基金;

关键词：

ORGANIC SEMICONDUCTORS; HIGHLY EFFICIENT; BAND-STRUCTURE; ELECTRONIC-STRUCTURE; MOLECULAR PACKING; EXCITED-STATE; MOBILITY; LUMINESCENCE; FAC-ALQ(3); CHEMISTRY;

D O I：

10.1021/jp202976m

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The charge carrier transporting ability in the polymorphism of tris(8-hydroxyquinolinato)aluminurn(III) (Alq(3)) has been studied using density functional theory (DFT) and Marcus charge transport theory. alpha- and beta-Alq(3) composed of mer-Alq(3) molecules have stronger electron-transporting property (n-type materials) compared with their hole-transporting ability. In contrast, gamma- and delta-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.

引用

页码：9259 / 9264

页数：6

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