文章基本信息

标题：Effect of lateral acceptor groups on the optoelectronic properties of some oligomers based on thiophene and phenylene: a computational study,
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作者：Zgou H. ; Lmouchter M. ; Darmane Y. 等
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2014
卷号：5
期号：1
页码：133-142
出版社：University of Mohammed Premier Oujda
摘要：We report a theoretical study on several conjugated oligomers based on thiophene and phenylene with lateral acceptor groups. A detailed DFT study based on the B3LYP functional with 6-31G* basis set has been performed in order to optimize the geo metrical structures and to calculate electronic properties. For all studied oligomers, the UV-vis spectra also were computed using the ZINDO semi-empirical method starting from the optimized structure found with B3LY/6-31G *. The results are compared with previous data obtained with oligomers having donor lateral groups. Based on this comparison, we discuss the effect of these substituents on the band gap and especially on the HOMO level. The optoelectronic properties of these molecules make them good candidates for photovoltaic applications
关键词：Conjugated polymer; Thiophene; phenylene; DFT; ZINDO; Electronic structure; Optical properties