文章基本信息

标题：Theoretical Studies on the Structural, Electronic and Optical Properties of the New π-conjugated Copolymers Based on Carbazole and Thiophene
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作者：Z. El Maliki ; M. Bouachrine ; M. Hamidi 等
期刊名称：Journal of Scientific Research
印刷版ISSN：2070-0237
电子版ISSN：2070-0245
出版年度：2011
卷号：4
期号：1
页码：119
语种：English
出版社：Rajshahi University
摘要：This work reports a theoretical investigation of π-conjugated oligomers constituted by n units ( n = 1-4) based on carbazole and ethylenedioxythiophene. The molecular geometry, torsional potential, electronic and optical properties of the oligomers [Cbz-(Edot) n -Cbz] ( n = 1-4) are investigated using DFT (B3LYP/3-21G*) calculations. The discussion is focused on the influence of chain length on the properties of these copolymers. The analyses of torsional angles for [Cbz-(Edot) 4 -Cbz] reveal that the structure has a anti-planar conformation. The electronic properties of the molecules, HOMO, LUMO and E g (HOMO-LUMO), are studied using B3LYP functional. The results have been compared with those of thiophene and ethylenedioxythiophene. The lowest excitation energies (E ex ) and the maximal absorption wavelength (λ abs ) are studied using the TD/DFT, ZINDO and CIS methods. The electronic transitions of the absorption spectrum derived by TD/DFT method give useful structural and electronic information for designing novel conducting organic polymer materials. The bridging effect by C=C(CN) 2 on the optoelectronic properties of the (carbazole-thiophene-carbazole) comonomer is investigated. Keywords : Conducting polymer; Carbazole-(Ethylenedioxythiophene) n -Carbazole comonomers; DFT Optoelectronic properties; absorption coefficient; Bridging effect. © 2012 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved. doi: http://dx.doi.org/10.3329/jsr.v4i1.7450 J. Sci. Res. 4 (1), 119-133 (2012)
关键词：Conducting polymer;Carbazole-(Ethylenedioxythiophene)n-Carbazole comonomers;DFT Optoelectronic properties;absorption coefficient;Bridging effect.