Electronic, thermodynamic, and optical characterization of schiff base compound (C₁₁H₇IN₂O₂S)

Abstract Total energy optimization, electronic band structure, and thermodynamic and optical properties calculations for a Schiff base molecule (C 11 H 7 IN 2 O 2 S) have been performed using the first-principles Density functional (DFT) calculations. The electronic properties were investigated using theoretical techniques, revealing a moderate bandgap indicative of semiconducting behavior suitable for optoelectronic applications. The estimated band gap was about 1.85 eV. The calculated HOMO–LUMO energies show that charge transfer is done within the molecule. The thermodynamic analysis provided insights into the stability and thermal behavior of the compound, including parameters such as heat capacity, entropy, and Gibbs free energy, which confirmed its structural robustness under standard conditions. The optical properties were characterized by the dielectric function, refractive index, absorption coefficient, and optical conductivity. The compound exhibited strong absorption in the ultraviolet (UV) region, with a prominent absorption edge near ∼1.8 eV and significant peaks at ∼3.5 eV, highlighting its potential as a UV-sensitive material. The refractive index and reflectivity analysis demonstrated its efficient light interaction and propagation properties, while the plasmon energy loss function confirmed energy dissipation peaks in the UV range. These findings position the Schiff base compound as a promising candidate for advanced applications in optoelectronics, UV photodetectors, and energy-efficient photonic devices. The synergistic combination of electronic, thermodynamic, and optical attributes underscores the compound’s versatility and utility in emerging technological fields.