文章基本信息

标题：Organic materials based on oxathiazole and thiophene for photovoltaic devices. Correlation structure/electronic properties
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作者：Agda F. ; Abram T. ; Taleb M. 等
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2015
卷号：6
期号：6
页码：1733-1739
出版社：University of Mohammed Premier Oujda
摘要：In this work, the theoretical analysis on the geometries and electronic properties of conjugated compound based on thiophene and oxadiazole {TTTTT; TTTTT(CH3); OxTOxTOx(CH3) ;TTOxTT; TTOxTT(OMe); TTOxTT(CN) ;TTOxTT(F); TTOxTT(CH3)} .We presented a theoretical study by using DFT method at B3LYP level with 6-31G (d) basis set. The theoretical knowledge of the HOMO and LUMO energy levels of the components is basic in studying organic solar cells. So, the HOMO, LUMO, Gap energy and the photovoltaic properties of the studied compounds have been calculated. These properties suggest that these materials are a good candidate for organic solar cells.
关键词：π ;conjugated molecules; organic solar cells; thiophene; oxadiazole ; DFT; low band ;Gap; electronic properties; ; HOMO; LU MO