Abstract
Theoretical and experimental investigations of the structural and optical properties of 7-Amino-4-oxo-3-(2-(2-thienyl)vinyl)-4H,8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-8-carbonitrile thin films were carried out. The optimized geometrical parameters, the frequency of the vibrational bands, HOMO-LUMO energy gap, and total dipole moment calculations of the title compound were performed by the density functional theory (DFT) method at B3LYP/6-31 G(p,d) level of theory. Homogenous thin films of the title compound were successfully deposited on fused quartz substrates by thermal evaporation techniques. Spectrophotometer measurements were used to determine the optical parameters of the thin film in the wavelength range of 200-2500 nm. The dispersion parameters of the title compound thin films were illustrated in the light of single-oscillator model. The obtained values of the absorption coefficient and energy gap suggest that the title compound can be used in optoelectronic devices. The theoretical and experimental results were demonstrated good agreement.