Theoretical studies on the electronic structures and optical properties of star-shaped triazatruxene/heterofluorene co-polymers

doi:10.1016/j.dyepig.2012.08.020

CORC > 化学研究所 > 中国科学院化学研究所

	Theoretical studies on the electronic structures and optical properties of star-shaped triazatruxene/heterofluorene co-polymers
	Zhang, Zi-Long 1,2; Zou, Lu-Yi 1; Ren, Ai-Min 1; Liu, Ying-Fang 1; Feng, Ji-Kang 1; Sun, Chia-Chung 1
刊名	DYES AND PIGMENTS
	2013-02-01
卷号	96 期号:2 页码:349-363
关键词	Triazatruxene Heterofluorene Co-polymer Oleds Electronic Structures Optical Properties
ISSN号	0143-7208
DOI	10.1016/j.dyepig.2012.08.020
英文摘要	Triazatruxene derivatives and heterofluorenes have drawn increasing attention in the applications of OLED devices due to their particular electronic structures and optical properties. To improve on the thermal and morphological stability and enhance electroluminescent (EL) efficiency, six series of star-shaped triazatruxene/heterofluorene co-polymers have been designed. To reveal structure property relationships of the novel functional materials, an in-depth theoretical investigation was elaborated using the density functional theory (OFT) and time-dependent density functional theory (TDDFT) methods. The results HOMOs, LUMOs, A(H-L), E-g, as well as some other electronic structures and IPs, EAs, lambda, tau, the absorption and emission spectra can be tuned by the introduction of heterofluorenes into the triazatruxene core. The various properties of these co-polymers were obtained by extrapolating those of the co-oligomers to infinite chain length. It was concluded that these triazatruxene/heterofluorene co-polymers are interesting optoelectronic functional materials, which have great potential for the application in OLEDs. (C) 2012 Elsevier Ltd. All rights reserved.
语种	英语
出版者	ELSEVIER SCI LTD
WOS记录号	WOS:000313762300006
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/46379]
专题	中国科学院化学研究所
通讯作者	Ren, Ai-Min
作者单位	1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China 2.Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Polymer Phys & Chem, Changchun 130022, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Zi-Long,Zou, Lu-Yi,Ren, Ai-Min,et al. Theoretical studies on the electronic structures and optical properties of star-shaped triazatruxene/heterofluorene co-polymers[J]. DYES AND PIGMENTS,2013,96(2):349-363.
APA	Zhang, Zi-Long,Zou, Lu-Yi,Ren, Ai-Min,Liu, Ying-Fang,Feng, Ji-Kang,&Sun, Chia-Chung.(2013).Theoretical studies on the electronic structures and optical properties of star-shaped triazatruxene/heterofluorene co-polymers.DYES AND PIGMENTS,96(2),349-363.
MLA	Zhang, Zi-Long,et al."Theoretical studies on the electronic structures and optical properties of star-shaped triazatruxene/heterofluorene co-polymers".DYES AND PIGMENTS 96.2(2013):349-363.