Comprehensive analysis of ferroelectric, piezoelectric, mechanical, and nonlinear optical properties of imidazolium d-camphorsulfonate single crystals

Abstract

Single crystals of imidazolium d-camphorsulfonate (D-ImCS) are synthesized through the slow evaporation solution method. Powder X-ray diffraction reveals that the grown crystals have crystallized in the monoclinic phase with non-centrosymmetric space group P21. UV–visible spectroscopy measurements showed that D-ImCS crystals only absorb in the UV region. Photoluminescence studies indicated emissions in the blue and violet regions. The functional groups present in the crystal were identified through FTIR analysis. The soft nature of the crystal was identified using Vicker's microhardness testing. Dielectric analysis reveals the transition temperature Tc= 365.7 K. The piezoelectric charge constant (d22) is determined to be ±8 pC N−1. The polarization hysteresis loop demonstrates the ferroelectric nature. The presence of NLO property is demonstrated through SHG. Density Functional Theory (DFT) utilizing Gaussian 16 W software provided the optimized structure, UV–visible absorbance, FTIR spectra, frontier molecular orbitals, density of states, molecular electrostatic potential, atomic charge distribution, natural population analysis and non-linear optical properties (NLO). This computational approach complements and validates experimental findings, resulting in a thorough knowledge of D-ImCS behavior and properties.