Structural, electronic and photovoltaic properties of new materials based on thienylenevinylene (TTV), A quantum chemical DFT study

A. Al Alamy, A. Amine, T. Abram, M. Hamidi & M. Bouachrine
In this study, the theoretical study on the geometries and electronic properties of new π-conjugated compound based on thienylenevinylene were investigated. The theoretical ground-state geometry and electronic structure of the studied molecules were obtained by the DFT method at B3LYP level with a 6-31G(d) basis set. The optoelectronic properties were determined by ZINDO/s and TD//B3LYP/6-31G(d) calculations performed on the B3LYP/6-31(d) optimized geometries. The effects of the ring structure and the substituents on the geometries and...
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