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：2191-2197
出版社：University of Mohammed Premier Oujda
摘要：The specific properties of organic-conjugated molecules and polymers are of great importance since they have become the most promising materials for the optoelectronic device technology such as solar cells. The use of lo w band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. The control of the parameter of thes e materials is a research issue of on going interest. In this work, quantum chemical investigation was performed to explore the optical and electronic properties of a series of different compounds based on anthracene. Different electron side groups were introduced to investigate their effects on the electronic structure. The theoretical knowledge of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the components is basic in studying organic solar cells; so the HOMO, LUMO, Gap energy and open circuit voltage (Voc) of the studied compound shave been calculated and reported. These properties suggest these materials as good candidate for organic d ye-sensitized solar cells.
关键词：π;Conjugated molecules; anthracene; organic solar cells; density function theory (DFT); low band;gap; ; electronic properties
