Design of Possible Organic Photovoltaic Compounds and Their Initial Computational Assessment

The excessive use of fossil fuels has surged the need for alternative energy sources, such as solar energy. Here, possible organic photovoltaic (OPV) compounds were designed and their initial computational assessment was done. Density Functional Theory was used to calculate the HOMO-LUMO gap of the 26 compounds designed. Semiconductors such as naphthalene, 1,1’-biphenyl, and ɑ-septithiophene were used as the backbone and the main electron-withdrawing group (EWG) used was thien[3,4-c] [1,2,5]thiadiazole-2-sIV(8CI,9CI), among other thieno-thiadiazole derivatives