DFT, NBO and TD-DFT investigations for 1,2,4-triazine derivatives.

In this manuscript, we report four series for 1,2,4-triazine derivatives as dye-sensitized solar cells (DSSCs). Density functional theory (DFT) methods via utilizing Becke’s three-parameter functional and LeeeYangeParr functional (B3LYP) level with 6-31G (d, p) basis set to investigate their modeling molecular structures. Optimized molecular structures for studied molecular structures are obtained using DFT/B3LYP/6-31G (d, p) method. In addition to, the time-dependant density functional theory (TD-DFT) is used to study the optoelectronic properties and absorption spectra using DFT/CAM-B3LYP/ 6-31G ++ (d, p) level in the Gaussian 09 program. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energy gap (Eg), light harvest efficiency (LHE) and open-circuit voltage (Voc) of the studied molecular structures are calculated and illustrated. These properties indicating that these molecular modeling structures as good candidates for utilize in organic DSSCs.