A theoretical analysis of the geometries and electronic properties of three various compounds based on 2-thienyl-4- furyl-6-arylpyridine which displays the effect of substituted groups on the structural and opto-electronic properties of these materials and leads to the possibility to suggest these materials for organic solar cells application. The theoretical calculation by using the DFT/6-31G (d) of these compounds is based to predict the HOMO, LUMO, Gap and energy Voc (open circuit voltage), after his study, these compounds have showed the energy Egap of the studied molecules differ slightly from 4.000 eV to 4.353 eV depending on the different structures. So, the studied molecules can be used as BHJ solar cell and as sensitizers because the electron injection process from the excited molecule to the conduction band of fullerene derivative [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) and the subsequent regeneration is possible in an organic sensitized solar cell.