Design of conjugated monomers with quantum chemical calculations

Nowadays, semiconductor materials are frequently used as transducers in optoelectronic devices where light and electrical energies are converted to each other. Organic compounds have recently become prominent in research of semiconductor materials due to their low production costs, their ability to provide a variety of application methods, and their tunable electronic properties. Research on thieno[3,2-b]thiophene compounds that formed by the fusion of two thiophene rings have shown a steady increase in the last three decades due to their chemical and thermal stability, easiness of their modification process and electron rich structures. In this dissertation work, the usage potential of some donor – acceptor systems as semiconductor material in organic solar cells are examined theoretically. In this purpose, thieno[3,2-b]thiophene derivatives, which is a thienothiophene isomer, have been designed. Hybrid density function theory which combining ab-initio methods with DFT was preferred for investigation of the designed molecules. In chemical computations, B3LYP correlation and 6-31G(d,p) polarized basis set were used together to obtain the most realistic data. As a result of these computation process, obtained band gap energy values revealed usage potential of these compounds as a semiconductor. Keyword: Thienothiophene, Organic Solar Cells, Band Gap Energy, DFT