文章基本信息

标题：Conjugated molecules consisting of thienylenevinylene-co-cyanophenylene as donor materials for bulk heterojunction solar cells
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作者：A. El Alamy ; A. Amine ; M. Hamidi 等
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2018
卷号：9
期号：3
页码：918-927
DOI：10.26872/jmes.2018.9.3.102
出版社：University of Mohammed Premier Oujda
摘要：Four conjugated compounds based on thienylenevinylene-co-cyanophenylene, P1, P2, P3and P4 were successfully optimized by density functional theory (DFT) using B3LYPfunctional with 6-31G (d, p) basis set for all atoms. The study of the geometrical parameters(dihedral angles, bond lengths) showed that the structures of these oligomers are quasiplanar.Theoretical knowledge of the highest occupied molecular orbital (HOMO), thelowest unoccupied molecular orbital (LUMO) energy levels, the gap energy (Eg) and theopen-circuit voltage (Voc) of the studied compounds were calculated and discussed usingDFT calculations. The absorption properties of these compounds were calculated usingTD/CAM-B3LYP/631G (d, p) method. The results of this work are a valuable data indesigning and suggest these materials as a good candidates for organic bulk heterojunctionsolar cells.
关键词：π;conjugated molecules; thienylenevinylene;cocyanophenylene; DFT; organic bulk;heterojunction solar cells; HOMO;LUMO gap;