Experimental and Theoretical Investigation of the Electronic, Optical, and Structural Properties of 2–(3,5–Bistrifluoromethylphenyl)–3–(4–Methoxyphenyl)acrylonitrile for Photonic Applications

Herein, the changes in the electronic, optical, and structural properties of 2‐(3,5‐bistrifluoromethylphenyl)‐3‐(4‐methoxyphenylacrylonitrile) (PAN) are investigated using both experimental and theoretical techniques. The electronic and photonic parameters of the compound are examined experimentally and theoretically in different solvents (acetone and (dimethyl sulfoxide) DMSO). The calculated FT‐IR, NMR, and UV‐vis spectral values are compared with density functional theory calculations, and their agreement with experimental results is evaluated. The optical parameters of the compound in acetone and DMSO, including the absorption band edge, optical bandgap, refractive index, and contrast values, are analyzed in detail. The optical bandgaps of the molecule in acetone and DMSO are found to be 3.106 and 3.088 eV, respectively. Additionally, the lower optical band edge in DMSO compared to acetone indicates that DMSO is a more suitable solvent for photonic devices requiring a lower band edge. The nonlinear optical properties of the compound, including polarizability, hyperpolarizability, and dipole moments, are examined to assess its suitability for photonic applications. Furthermore, a photonic device based on PAN is fabricated, and its electronic properties are investigated in the dark and under UV illumination at 254, 365, and 400 nm.