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

Mahmoud A S Sakr; Maram T H Abou Kana

doi:10.1007/s10895-022-03005-1

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

J Fluoresc. 2022 Nov;32(6):2053-2063. doi: 10.1007/s10895-022-03005-1. Epub 2022 Jul 21.

Authors

Mahmoud A S Sakr¹, Maram T H Abou Kana²

Affiliations

¹ Chemistry Department, Center of Basic Science, Misr University for Science and Technology (MUST), 6Th of October City, Egypt. [email protected].
² Laser Sciences and Interactions Department, National Institute of Laser-Enhanced Sciences (NILES), Cairo University, Giza, Egypt.

Abstract

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.

Keywords: Bis (5,6-diphenyl-1,2,4-triazines); Density functional theory (DFT); Dye-sensitized solar cells (DSSCs); Optical properties; Solar cell; Time dependent density functional theory (TD-DFT).