文章基本信息

标题：Molecular design of new p-conjugated materials based on thiadiazolothienopyazine for organic solar cells.
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作者：Bouachrine M. ; Bouzzine SM. ; Hamidi M. 等
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2010
卷号：1
期号：2
页码：78-83
出版社：University of Mohammed Premier Oujda
摘要：In this paper and in order to guide the synthesis of novels materials with low band gaps, Theoretical study by using DFT method on six conjugated compound containing based on thiadiazolothienopyazine is reported. Different electron side groups were introduced to investigate their effects on the electronic structure. The theoretical kno wledge of the HOMO and LUMO energy levels of the components is basic in studying organic solar cells so the HOMO, LUMO and Gap energy of the studied compounds have been calculated and reported. These properties suggest these materials as a good candidate for organic solar cells
关键词：π;-conjugated molecules; organic solar cells; DFT; low band-Gap; electronic properties; HOMO; LUMO