A DFT based insights for molecular designing of pyridine dipyrrolide core with benzodithiophene-based acceptors for organic solar cells

In this study, [pyrr₂Py]H₂ donor free ligand is chosen as the parent compound, which contains a pyridine dipyrrolide core. In order to avoid steric hindrance and computational cost, the upper toluene groups (− C₆H₅CH₃) are substituted with…