An organic non-linear optical material of 4-methylanilinium 3,5-dinitrobenzoate (MADNBA) was synthesized and crystals of MADNBA were grown by employing slow evaporation solution growth technique. The crystal structure was confirmed from Single crystal XRD. Grown crystals were characterized by Powder XRD, UV-Vis-NIR, Photoluminescence and Laser damage threshold measurement studies. Infrared spectroscopy, thermal analysis and microhardness measurement were performed to study the molecular vibration, thermal behaviour and mechanical stability of the grown crystal. Dielectric studies have been performed to evaluate various solid state parameters. From the Kurtz Perry powder technique, it was found that Second harmonic generation efficiency of the obtained compound is 10 times that of the standard potassium dihydrogen phosphate. Z-Scan technique was also carried out to investigate the non-linear activity and optical limiting behaviour of MADNBA crystal. Computational analysis performed upon the optimized geometry of MADNBA molecule using Density Functional Theory confirmed the experimentally determined quantities under a strong theoretical background. Frontier molecular orbital analysis and molecular electrostatic potential analysis were carried out. The non-linear character of the compound was also determined by computing various non-linear optical parameters like dipole moment, polarizability and hyperpolarizability. The first order hyperpolarizability (β) value of the MADNBA molecule was evaluated to be 8 times that of the standard urea molecule. Based on these results, it could be proposed that MADNBA material serves as a potential candidate for frequency doubling, optical limiting and photonic applications in optoelectronics domain.
A new organic non-centrosymmetric nonlinear optical (NLO) material, p-nitrobenzylidene-p-phenylamineaniline (PNBPDA) was synthesized and single crystals of PNBPDA were grown from ethanol solution by slow evaporation solution growth technique. Single crystal X-ray diffraction (XRD) and powder XRD data confirm that PNBPDA crystallizes in monoclinic system with non-centrosymmetric space group Cc.Various characterizations like PXRD, fourier transform infrared (FT-IR) spectroscopy, thermal analysis and micro hardness test have been conducted. Optical studies have been done for evaluating the transparency range and the luminescence property of the grown single crystals of PNBPDA. Dielectric studies have carried out to investigate the electronic polarizability within the grown crystal. The frequency conversion efficiency of the grown crystal was determined using Kurtz Perry powder technique and second harmonic generation (SHG) was found to be 6 times that of standard Potassium Dihydrogen Phosphate (KDP). Z-Scan technique was performed to determine the third order non-linear optical properties of the grown crystal of PNBPDA. The optical limiting property and the laser damage threshold value reflect the practical applicability of PNBPDA crystal for photonic applications. Additionally, the theoretical background of PNBPDA was carved out using Density Functional Theory (DFT) by evaluating the geometrical and electronic structural properties from Frontier Molecular Orbital (FMO) analysis, Molecular Electrostatic Potential (MESP) analysis and non-linear features from dipole moment, polarizability and hyperpolarizability properties embedded within the PNBPDA molecule. The calculated first order hyperpolarizability (β) value of the molecule was found to be 14 times that of the standard urea molecule.
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