A third-order nonlinear optical crystal of lithium hydrogen maleate dihydrate (LHMD) is grown by the process of slow evaporation at room-temperature. The LHMD crystal system is orthorhombic and is a member of P space group. Using FTIR spectral investigation, the presence of main functional groups in LHMD crystal is identified. The optical behavior of the crystal is determined by UV-Visible spectroscopy. The bandgap energy of the LHMD crystal is calculated to be 3.4 eV. By Vickers microhardness measurements, the mechanical behavior has been assessed. The melting point of LHMD is determined by TG-DTA analysis. The defects present in the LHMD crystal are studied by dielectric loss and dielectric constant. SHG studies are performed for the LHMD crystal by Kurtz and Perry method. The third-order nonlinear characteristics of the LHMD crystal are analyzed by Z-scan technique. The laser damage threshold (LDT) study is carried out to verify the suitability of the crystal for laser applications.
Single crystal of zinc hydrogen maleate dihydrate (ZHMD) is grown by slow evaporation method at room temperature. The compound crystallizes in triclinic system with noncentrosymmetric space group P1. FT-IR and FT-Raman spectra of ZHMD are recorded. The versatile DFT is employed to understand the band structure of the crystal. Dipole moment of the molecule, ionization energy and electron affinity are established. The potential energy distribution PED of the vibrational modes is calculated using VEDA4. The results of the optimized molecular structure are compared with the single crystal XRD data. The Mulliken and NBO charges are calculated and interpreted. Optical properties of the grown crystal are analyzed using UV-Vis spectrum. Energy gap determined by Tauc plot is in a good agreement with the theoretical value calculated from HOMO-LUMO energies. Thermogravimetric analysis is done to assess the thermal behavior of the ZHMD crystal. Various thermodynamic parameters are calculated using the basis set B3LYP. The first order hyperpolarizability values of ZHMD establish its NLO nature. The molecular electrostatic potential MEP of the molecule is obtained. Third-order nonlinear response is studied using Z-scan technique and the corresponding parameters such as absorption coefficient, refractive index and third-order susceptibility are determined.
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