Modelling and synthesis of solution processable dibenzothiophene derivative for organic electronics

Abstract Increasing global demand for new, clean, nontoxic alternative energy resources has lead to a rapid swift in exploring new materials for the production of renewable energy. Thiophene based molecules attracted much attention for the fabrication of various organic electronic devices because of its excellent properties, synthetic flexibility and stability. In this context, we designed and synthesized dibenzothiophene based molecule namely 2,8-di-(4-formylphenyl)dibenzothiophene. Time-Dependent Density Functional Theory (TD-DFT) methods with PBEPBE functional using 6-311G++2d,2p basis set was used for theoretical calculations. The oligomer was synthesized by selective bromination followed by Suzuki coupling. The photophysical and electrochemical properties of this molecule were studied in detail and compared with the theoretical results.