Optical limiting and third-order nonlinear optical properties of a novel thiazole-based organic NLO material for optoelectronic applications: experimental and theoretical insights

Keerthikumara, V. and H. Keshav, K. and M. Vindu, V. and H. M. Bhanu, P. and Bhavya, N. R. (2025) Optical limiting and third-order nonlinear optical properties of a novel thiazole-based organic NLO material for optoelectronic applications: experimental and theoretical insights. Journal of Materials Science: Materials in Electronics, 36 (30). ISSN 09574522

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Abstract

A novel organic nonlinear optical (NLO) material, (E)-N’-(4-methylthiazol-5-yl)methylenebenzohydrazide (MMB), was synthesized via a reflux method and thoroughly characterized using single-crystal X-ray diffraction, NMR spectroscopy, and other experimental techniques. The UV–Vis absorption spectrum across various solvents exhibited strong peaks in the 270 to 480 nm range, demonstrating potential for optoelectronic applications. MMB displayed significant NLO responses, with solvent-dependent values for αCT, βCT, and γCT, emphasizing its adaptability in diverse environments. Thermogravimetric analysis revealed thermal stability up to 188.82℃. Z-scan measurements using a CW laser determined a third-order nonlinear susceptibility (χ(3)) of 3.06×10-8 e.s.u., along with optical limiting behavior at a threshold of 3.91×103 Wcm−2. Computational studies based on density functional theory (DFT) provided insights into the electronic structure, charge distribution (FMO, NBO), and intermolecular interactions (QTAIM, NCI). Time-dependent Hartree–Fock (TDHF) calculations yielded both static and dynamic NLO parameters, including linear polarizability and first and second hyperpolarizability. Notably, the first hyperpolarizability at 532 nm was 6.36 times greater than that of urea, while the second hyperpolarizability (0.349×10-33 e.s.u.) closely matched experimental results in acetonitrile (0.128×10-33 e.s.u.). These characterization and nonlinear optical evaluation presented herein establish MMB as a promising candidate for advanced optoelectronic devices, with implications for future advancements in nonlinear optics and photonics. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2025.

Item Type:	Article
Uncontrolled Keywords:	Absorption spectroscopy; Computation theory; Density functional theory; Electronic structure; Nonlinear analysis; Nonlinear optics; Optical properties; Optoelectronic devices; Single crystals; Ultraviolet spectroscopy
Subjects:	D Physical Science > Physics
Divisions:	Department of > Physics
Depositing User:	Vasantha library uom
Date Deposited:	02 Dec 2025 06:34
Last Modified:	02 Dec 2025 06:34
URI:	http://eprints.uni-mysore.ac.in/id/eprint/18179

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