Optoelectronic properties of four azobenzene-based iminopyridine ligands for photovoltaic application

Because of organic π-conjugated materials' optoelectronic properties and potential applications in a wide range of electronic and optoelectronic devices, such as organic solar cells, these materials, including both polymers and oligomers, have been widely studied in recent years. This work reposts a theoretical study using the DFT method on four azobenzene-based iminopyridines. The theoretical ground-state geometry, electronic structure and optoelectronic parameters (highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, open-circuit voltage (Voc) and oscillator strengths (O.S)) of the studied molecules were obtained using the density functional theory (DFT) and time-dependent (TDDFT) approaches. The effects of the structure length and substituents on the geometric and optoelectronic properties of these materials are discussed to investigate the relationship between the molecular structure and the optoelectronic properties. The results of this study are consistent with the experimental ones and suggest that these materials as good candidates for use in photovoltaic devices.