Piperazine-based zirconium oxy-chloride (PzZrOCl) single crystal: a third-order nonlinear optical material for optoelectronic device applications

Single crystals of piperazine zirconium oxy-chloride (PzZrOCl) are grown successfully by slow evaporation technique for optoelectronic device applications. The suitability of the material was estimated and reported as follows. For device compatibility crystal habits, purity, crystallite size, microstructure, and bulk crystals structures are essential parameters and hence they were examined with basic characterization techniques. The average dimensions of as-grown crystals are up to \(10 \times 10 \times 7 {\text{mm}}^{3}\) grown within a period of \(35\) days. The grown single crystals were subjected to powder X-ray diffraction (XRD) to confirm the crystalline quality. The single crystal X-ray diffraction indicates that the PzZrOCl crystal belongs to the tetragonal system (P), with unit cell parameters \(a = 6.46{{ {\AA}}},{ }b = 12.81{{ {\AA}}}\),\(c = 12.85{{ {\AA}}}\), \(\alpha = 89.95^\circ\), \(\beta = 89.96^\circ ,\) and \(\gamma = 90.03^\circ\). The volume of the unit cell was found to be V = 1063 \({\text{\AA}}^{3} .\) The analysis on the microstructure of grown single crystals shows layered-like growth pattern. The functional groups of a molecule, their bond vibration frequencies, and mode of alignments have been examined by Fourier-transform infrared spectroscopy (FT-IR). The transmittance (98%) in the entire visible range with lowest cutoff wavelength (215 nm) and green emission (545 nm) are another evidence of suitability for industrial applications. The thermal properties of PzZrOCl single crystals were analyzed from TG–DTA curves and the compound is thermally stable up to \(162\,^{ \circ } {\text{C}}\). The mechanical strength hardness, Mayer index, yield strength, and elastic stiffness constant were evaluated. These values indicate that the sample is mechanically strong and belongs to soft category. The laser-induced damage was estimated by using Nd:YAG laser of wavelength 1064 nm and the observed values is three times higher than KDP ands 1.2 times higher than LAPP. The optical nonlinear nature and its efficiency are examined by using Z-scan technique. The analysis is discussed in detail, and the results strongly recommend that PzZrOCl single crystals are suitable for optical and electronic device applications.