Theoretical study of novel acceptor-donor organic materials based on dithieno[3,2-b:2’,3’-d] thiophene (DTT) linked to cyanoacrylic acid as acceptor group, using Density Functional Theory (DFT) with the hybrid functional B3LYP has been investigated. Different electron side groups were introduced to investigate their effects on the electronic structure; HOMO, LUMO, gap energy, ionization potentials (IPs), electron affinities (EAs) and open circuit voltage (Voc) of these compounds have been calculated and reported. The electronic absorption and emission spectra of these compounds are studied by Time-Dependent Density Functional Theory (TD/DFT) calculations. A complete analysis of the electronic and spectroscopic properties based on DFT calculations of these materials has been reported. The parameters that influence the photovoltaic efficiency toward better understanding of the structure–property relationships have been commented as well. The presented study of structural, electronic and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials.
