Comprehensive structural, optical, and nonlinear photonic properties of 2-methylimidazole single crystals for advanced optoelectronic applications

High-quality single crystals of 2-methylimidazole (2-MI) were successfully grown from water and subjected to comprehensive characterization. Single-crystal X-ray diffraction (XRD) unveiled the orthorhombic crystal system with non-centrosymmetric space group and unit cell parameters, while FT-IR, FT-Raman, and NMR spectroscopy provided detailed insights into the molecular and spectral features. Linear optical properties were explored using UV–vis spectroscopy and unveiled the cutoff wavelength as 224 nm. The compound’s thermal stability was established through TG and DSC analyses and found to be 150 °C. Hirshfeld surface analysis highlighted the nature of intermolecular interactions within the lattice. Nonlinear optical behavior was probed via the Kurtz–Perry powder technique, confirming second harmonic generation (SHG) activity as 3 times that of the standard bench mark material Potassium Dihydrogen Phosphate (KDP). Furthermore, laser-induced surface damage threshold studies demonstrated the material’s robustness with 0.524 GW/cm² for optical applications. Third-order nonlinear optical responses and optical limiting characteristics were systematically investigated using the Z-scan method. Collectively, these results underscore the potential of 2-MI as a promising candidate for advanced photonic and optoelectronic applications.