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：S1
页码：2156-2162
出版社：University of Mohammed Premier Oujda
摘要：In this work, computational study on the geometries and electronic properties of new conjugated co mpounds based on diketo-pyrrolo -pyrrole synthesized by Sanyin Qu et al [14] is reported. The theoretical ground-state geo metry and electronic structure of these materials were investigated by the DFT method at B3LYP level with 6 -31G (d,p) basis set. The effects of the ring structure and the substituents on the geometries and electronic properties of these materials were discussed with the aim to evidence the relationship between molecular structure and optoelectronic properties. The theoretical knowledge of the HOMO and LUMO energy levels of the components is basic in studying organic solar cells so the HOMO, LUMO and Gap energy Voc (open circuit voltage) of the studied compounds have been calculated and discussed. These properties suggest these materials as a good candidate for organic dye-sensitized solar cells.
关键词：conjugated molecules; diketo;pyrrolo;pyrrole; organic solar cells; DFT; low band ;gap; electronic properties; ; Voc (open circuit voltage)
