Synthesis, characterization, DFT-TDDFT calculations and optical properties of a novel pyrazole-1,2,3-triazole hybrid thin film

Abstract Aiming to construct active photosensitizer agents, a novel 1-((3-(3-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)-5-methyl-1H-1,2,4-triazol-1-yl)-1-phenyl-1H-pyrazol-4-yl)methyl)-4-(4-methoxy phenyl)-1H-1,2,3-triazole (4MOTZ), was efficiently synthesized using click chemistry, through Cu-catalyzed azide-alkyne cycloaddition reactions. The experimental and simulation investigations were used for the analysis of the structure and the unique optical characteristics for [4MOTZ]TF thin films. The newly synthesized compound was fully examined by elemental analysis, FTIR, mass spectrometry, and (1H, 13C)-NMR analysis. XRD studies were performed to investigate the crystallinity of the deposited films. XRD patterns for thin films and gas-phase showed the polycrystalline structure of [4MOTZ]TF with a monoclinic 2 space group. The average crystallite size was 70.26 nm. The optical properties of the thin film were examined, and substantial straight transitions with bandgaps of 2.60 and 3.02 eV were confirmed. The optical gap predicted theoretically using DFT-TDDFT matched the optical gap observed experimentally. Also, the dispersion parameters of [4MOTZ]TF thin film were determined. The obtained results recommended that [4MOTZ]TF thin film can be utilized for prospective optoelectronic devices such as solar cells.