First-principle band structure calculations of tris(8-hydroxyquinolinato)aluminum

Yanting Yang; Hua Geng; Shiwei Yin; Zhigang Shuai; Junbiao Peng

doi:10.1021/jp0540252

First-principle band structure calculations of tris(8-hydroxyquinolinato)aluminum

J Phys Chem B. 2006 Feb 23;110(7):3180-4. doi: 10.1021/jp0540252.

Authors

Yanting Yang¹, Hua Geng, Shiwei Yin, Zhigang Shuai, Junbiao Peng

Affiliation

¹ Institute of Polymer Optoelectronic Materials and Devices, Key Laboratory of Specially Functional Materials and Advanced Manufacturing Technology, South China University of Technology, 510640 Guangzhou, China.

PMID: 16494326
DOI: 10.1021/jp0540252

Abstract

Tris(8-hydroxyquinolinato)aluminum (Alq(3)) has been widely used in organic light-emitting diodes (OLEDs) both as electron transport and light-emitting materials. To gain a deeper understanding for its carrier transport properties, we carry out first-principle band-structure calculations using density-functional theory with generalized gradient approximation by the Becke exchange plus Lee-Yang-Parr correlation functional. The intermolecular interaction related to transport behavior has been analyzed from the Gamma-point wave function as well as from the bandwidths and band gaps. From the calculated bandwidths of the frontier bands as well as the effective masses of the electron and the hole, we conclude that the mobility of electron is about 2-3 times larger than that for the hole. Furthermore, when several bands near Fermi surface are taken into account, we find that the interband gaps within the unoccupied bands are generally smaller than those for the occupied bands, which indicate that the electron can hop from one band to another, much easier than the hole, through electron-phonon coupling for instance, thus, effectively representing an even larger mobility for the electron than for the hole. Therefore, from both the intra-band and inter-band processes point of view, the theory shows that that Alq(3) is a good electron transport material.