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

Babali Özen L., Özen F., Gündüz B., Turgut Cin G., Ekici Ö.

PHYSICA STATUS SOLIDI (A) APPLICATIONS AND MATERIALS, cilt.223, sa.6, ss.2400906-2400918, 2025 (SCI-Expanded)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 223 Sayı: 6
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1002/pssa.202400906
  • Dergi Adı: PHYSICA STATUS SOLIDI (A) APPLICATIONS AND MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Compendex, INSPEC
  • Sayfa Sayıları: ss.2400906-2400918
  • Akdeniz Üniversitesi Adresli: Evet

Özet

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.