Organic materials based on conjugated molecule for organic solar cells applications

The research in the organic p-conjugated molecules has become one of the most interesting topics in chemistry physics and materials science. To improve the quality of device of the solar cells, it’s important to highlight the low band gap for these materials. The electronic properties, geometries and absorption of these studied compounds are determined by using the DFT method (density functional theory) and TD/DFT (time-dependent density functional theory). The theoretical knowledge of the HOMO and LUMO energy levels of the components is major in studying organic solar cells. In this work, new materials p-conjugated containing heterocyclic structures will be studied using a quantum analysis DFT. The objective is to determine the structural and optoelectronic parameters (HOMO, LUMO, Egap, Voc…) starting from the optimized structures of studied materials. So these parameters have been calculated and reported. The effects of the structure length and the substituents on the geometries and optoelectronic properties of these materials are discussed to investigate the relationship between molecular structure and optoelectronic properties