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

doi:10.1021/jp0540252

CORC > 化学研究所 > 中国科学院化学研究所

	First-principle band structure calculations of tris(8-hydroxyquinolinato)aluminum
	Yang, YT ; Geng, H ; Yin, SW ; Shuai, ZG ; Peng, JB
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2006-02-23
卷号	110 期号:7 页码:3180-3184
ISSN号	1520-6106
DOI	10.1021/jp0540252
英文摘要	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 IF-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 Alq3 is a good electron transport material.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000235560900034
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/58655]
专题	中国科学院化学研究所
作者单位	1.S China Univ Technol, Inst Polymer Optoelect Mat & Devices, Key Lab Specially Funct Mat & Adv Mfg Technol, Guangzhou 510640, Peoples R China 2.Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Yang, YT,Geng, H,Yin, SW,et al. First-principle band structure calculations of tris(8-hydroxyquinolinato)aluminum[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2006,110(7):3180-3184.
APA	Yang, YT,Geng, H,Yin, SW,Shuai, ZG,&Peng, JB.(2006).First-principle band structure calculations of tris(8-hydroxyquinolinato)aluminum.JOURNAL OF PHYSICAL CHEMISTRY B,110(7),3180-3184.
MLA	Yang, YT,et al."First-principle band structure calculations of tris(8-hydroxyquinolinato)aluminum".JOURNAL OF PHYSICAL CHEMISTRY B 110.7(2006):3180-3184.