New materials based on diketo-pyrrolo-pyrrole for Solar cells application

In this work,computational study on the geometries and electronic properties of new conjugated compounds based on diketo-pyrrolo-pyrrole synthesized by sanyin qu et al [14] is reported. the theoretical ground-state geometry and electronic structure of these materials were investigated by the dft method at b3lyp level with 6-31g (d,p) basis set. the effects of the ring structure and the substituents on the geometries and electronic properties of these materials were discussed with the aim to evidence the relationship between molecular structure and optoelectronic properties. the theoretical knowledge of the homo and lumo energy levels of the components is basic in studying organic solar cells so the homo,lumo and gap energy voc (open circuit voltage) of the studied compounds have been calculated and discussed. these properties suggest these materials as a good candidate for organic dye-sensitized solar cells.