A conjugated semiconductor thin film of 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-phenyl-1H-1,2,3-triazole [4ph-TAzole]TF was synthesized. The characterization of the obtained [4ph-TAzole]TF powder is carried out using different techniques includes FTIR, UV-Vis, 1HNMR, XRD, and mass spectra. The fabricated [4ph-TAzole]TF thin film with a thickness of 150 ± 3 nm is manufactured by physical vapor deposition technique (PVD) at a low deposition rate with basic pressure of the chamber was 5×10− 5 mbar. Using DFT-TDDFT simulation, the structure measurements can determine the energy gap and optical properties. The obtained DFT-TDDFT data provide good proof for the electronic transition in zero-dimensional [4ph-TAzole]TF as a single crystal molecule. This study provides valuable information on the nature and sources of defect formation and electronic transition in conductor organic derivate of triazole which open the way for the application as an optoelectronic device. Application Davis’s and Shilliday’s equation on [4ph-TAzole]TF mentioned that the \({\text{E}}_{\text{g}}^{\text{D}\text{i}\text{r}}\)and \({\text{E}}_{\text{g}}^{\text{I}\text{n}\text{d}}\)transitions can be computed by plotting \(({{\alpha }\text{h}{\nu })}^{2}\) and \(({{\alpha }\text{h}{\nu })}^{0.5}\) versus \(\text{h}{\nu }\) nearby the value of fundamental band edge (\(({{\alpha }\text{h}{\nu })}^{2}\) and \(({{\alpha }\text{h}{\nu })}^{0.5}\) parts) in the computed Abs. (λ) curves to zero absorption value, respectively. The direct and indirect energies were 2.651eV and 3.01 eV for [4ph-TAzole]TF, respectively. The obtained thin film presents a promising result to be a good candidate for organic derivate of triazole solar cell applications.