Theoretical Study on the Structure and Electronic Properties of New Materials Based on Thiophene and Oxadiazole

Theoretical study on the geometries and electronic properties of new conjugated compound based on thiophene and oxadiazole was carried out. The theoretical ground-state geometry and electronic structure of the studied molecules were obtained by the DFT method at B3LYP level with 6-31G (d) basis set. The electronic properties were determined by ZINDO/s, CIS/6-31G (d) and TD//B3LYP/6-31G (d) calculations were performed on the B3LYP/6-31(d) optimized geometries. The effects of the ring structure and the substituents on the geometries and electronic properties of these materials are discussed. The results of this study demonstrated how the electronic properties can be tuned by the backbone ring or side group and suggest these compounds as good candidates for opto-electronic applications.