Abstract

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 low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. The control of the parameter of these materials is a research issue of ongoing 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 compounds have been calculated and reported. These properties suggest these materials as good candidate for organic dye-sensitized solar cells.

Key words: p-Conjugated molecules, anthracene, organic solar cells, density function theory (DFT), low band-gap, electronic properties.