A comprehensive assessment on synthesis, growth, theoretical & optical properties of glycine zinc sulphate pentahydrate single crystal for third-order nonlinear optical applications

The synthesis and growth of bulk size Glycine Zinc Sulphate Pentahydrate (GZS) single crystals are carried out by adopting the slow evaporation solution technique (SEST). Single crystal X-ray diffraction (XRD) study was carried out to confirm the structural parameters of the grown crystal. The structure belongs to the triclinic system with centrosymmetric space group of P 1¯\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\overline{1 }$$\end{document}. The presence of point defects and grain boundaries was investigated by high-resolution X-ray diffraction analysis. FT-IR spectrum of GZS was analyzed and major functional groups were identified. Computational analysis was performed on the molecule by Gaussian 09W software using B3LYP/6-311G (d, p) and 6-311G +  + (d, p) as the basis set and various theoretical parameters were determined. Optical transmittance was examined by UV–Visible spectroscopy and it was shown that the crystal is highly transparent with a UV–Vis cut-off of 230 nm. The optical band gap was evaluated as 5.12 eV. The photoluminescence (PL) showed that major emission occurs at 400 nm, and the average lifetime was evaluated using time-resolved photoluminescence (TRPL). Z-scan measurement was carried out to study the third-order nonlinear behaviour of the grown sample by Ti- sapphire laser.