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

Abstract

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 electronic properties of these materials are discussed. The theoretical knowledge of the HOMO and LUMO energy levels of the components is basic in studying organic solar cells so the HOMO, LUMO, Gap energy and Voc (open circuit voltage) of the studied compounds have been calculated and reported. The obtained properties suggest these materials as good candidates for opto-electronic applications.