Theoretical study of optical and electronic properties of p-terphenyls containing cyano substituents as promising light-emitting materials

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Title:	Theoretical study of optical and electronic properties of p-terphenyls containing cyano substituents as promising light-emitting materials
Authors:	Liao, Hsien-Ren Lin, Yih-Jiun Chou, Yu-Ma Luo, Fen-Tair Wang, Bo-Cheng
Contributors:	物裡系
Keywords:	1, 4-diphenylbenzene p-terphenyl OLED ZINDO
Date:	2008
Issue Date:	2009-11-06 13:47:34 (UTC+8)
Abstract:	Recently, p-terphenyls containing alkoxylated backbones with or without CN groups on either the central phenyl ring or peripheral rings were synthesized and their photo-luminescent properties were studied. Herein, semi-empirical AM1 and density functional theory (DFT) B3LYP calculations with the 6-31G* basis set have been performed to optimize structure for the ground state and the semi-empirical ZINDO calculations have been used to determine the maximum absorption (lambda(max)(abs)) and emission wavelengths (lambda(emi)) for 19 p-terphenyls. The steric effect is assigned to be responsible for the calculated lambda(max)(abs) and lambda(emi) shifts and the CN group at the central phenyl with ortho-substitution and at peripheral phenyl rings with para-substitution can also significantly influence these spectra. According to experimental results, the p-terphenyls with CN groups may have a lower energy of LUMO, and thus, we investigated the influence of the substitution position and the number of CN groups on the p-terphenyl moiety. The calculated optical and electronic properties provide important information on the behavior of the corresponding Organic light-emitting diode device (OLED). The suggested theoretical calculation protocol can be employed to predict electro-luminescent characteristics of other materials, and further, to design novel materials for OLED. (c) 2008 Elsevier B.V. All rights reserved.
Relation:	JOURNAL OF LUMINESCENCE Volume: 128 Issue: 8 Pages: 1373-1378
Appears in Collections:	[Department of Physics ] journal articles

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