Spectroscopic and TD-DFT investigations of 4-{[(2-amino-6-methylchromon-3-yl) methylidene]amino}-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one, and its application for photovoltaic devices

Chemical transformation of 6-methylchromone-3-carbonitrile (1) with 4-amino-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one (2) produced the novel 4-{(2-amino-6-methylchromon-3-yr)methylidene]amino)-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one (AMCMTT). Essential computations were done by the DFT-calculation at B3LYP/6-311G (d,p) geometry to extract the electrostatic potential, electron density, and other related calculations. Rod-like structure morphology was obtained for AMCMTT using the scanning electron microscopy with mean sizes of 210 nm, extracted by the particle size analyzer. The fundamental absorption and dispersion parameters were determined. Two direct and allowed optical band gaps were extracted from the optical absorption edges with values of 1.04 and 2.05 eV, for the onset and fundamental gaps, respectively. The dispersion parameters of the films were extracted based on the single-oscillator model utilizing the well-known Wemple-DiDomenico relationship. The diode and photovoltaic properties of the AMCMTT-based heterojunction were investigated using the results of current density-voltage measurements.