Document Type: Research Paper
The research in new organic π-conjugated molecules with specific properties has become one of the most interesting topics in fields of materials chemistry. These materials are promising for optoelectronic device technology such as solar cells. On the other hand, the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. The control of this parameter of these materials is research issue of ongoing interest. In this work, quantum chemical investigation has been performed to explore the optical and electronic properties of a series of different compounds based on thiophenephenylene. 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 Gap energy of the studied compounds have been calculated and reported. These properties suggest these materials as a good candidate for organic solar cells.