New Organic Materials Based on Thiophene for Photovoltaic Device: Theoretical investigation

Abstract

Theoretical study on the geometries, electronic properties and absorption spectra of these five conjugated compounds based on thiophene are studied by Density Functional Theory (DFT) method at B3LYP level with 6-31G(d,p) basis set.  The absorption properties were calculated starting at the optimized structures are calculated using TD-B3LYP/6-31G(d,p) method. The HOMO, LUMO, Gap energy, Voc , ionization potentials (IP)/electron affinities (EA) and λ max of these compounds have been calculated and reported in this paper. The objective of this study; is to evidence the relationship between chemical structure of these organic materials and their properties optoelectronic and photovoltaic of ways has conceive thereafter the compounds with effective character for solar cells.