Exploring the Structural and Optical Behavior of a Creatininium p‐toluene Sulphonate Single Crystal for Nonlinear Optical Applications

In this study, an organic nonlinear optical single crystal, creatininium p‐toluene sulphonate (CPTS), is synthesized and grown using slow solvent evaporation in an aqueous medium at ambient conditions. Single‐crystal X‐ray diffraction demonstrates an orthorhombic structure with non‐centrosymmetric space group P2 1 2 1 2 1 . Phase purity and specific (hkl) planes are verified by powder X‐ray diffraction, while Fourier‐transform infrared spectroscopy identifies functional groups within CPTS. Crystalline integrity of the harvested single crystal is assessed through high‐resolution X‐ray diffraction techniques. High‐resolution X‐ray diffraction assessed crystal integrity, and microhardness testing categorized CPTS as a soft material. Growth patterns are investigated using surface etching analysis. UV–vis–NIR absorbance and photoluminescence studies provide optical properties. Third‐order nonlinearity studies are performed on a thin, well‐cut, and polished single crystal using the Z‐scan technique, revealing a nonlinear refractive index of and a nonlinear absorption coefficient of .