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：4
页码：1224-1237
出版社：University of Mohammed Premier Oujda
摘要：The research of new π -conjugated molecules with specific applications has become one of the most interesting topics in the fields of chemical physics and materials science. Thanks to their specific properties, these compounds have become the most promising materials for the optoelectronic device technology such as solar cells. The use of low band gap materials is a viable method for a better harvesting of the solar spectrum and an improved raise of its efficiency. The control of this parameter of these materials is a research issue of ongoing interest. In this work a quantum chemical invest igation has been performed to explore the optical and electronic pro perties of a series of different compo unds based on pyridine (MPEP). Different electron side groups were introduced to investigate their effects on the electronic structure. 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 energy Egap of the studied compounds have been calculated and reported. These properties suggest these materials as good candidates for organic solar cells.
关键词：co njugated mo lecules; pyridine; organic solar cells; DFT; low band;gap; electronic properties.
