1,2,4-Triazine-based Materials: Spectroscopic Investigation, DFT, NBO, and TD-DFT Calculations as Well As Dye-sensitized Solar Cells Applications

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 the DFT/B3LYP/6-31G (d, p) method. In addition, 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 (E-g), light harvest efficiency (LHE), and open-circuit voltage (Voc) of the studied molecular structures are calculated and illustrated. These properties indicate that these molecular modeling structures as good candidates for utilization in organic DSSCs.

Automated summary

In this paper, four series of 1,2,4-triazine derivatives were studied as candidates for dye-sensitized solar cells. The molecular structures and optoelectronic properties were analyzed using density functional theory and time-dependent density functional theory. The results indicate that these molecules have potential for application in organic DSSCs.