Synthesis, experimental and theoretical studies of morpholinium bromide single crystal for NLO application

Abstract

Due to the electronic applications, non-linear optical (NLO) materials are receiving research attention. A non-linear optical material, morpholinium bromide (MBr) single crystal with dimensions of 14 × 9 × 3 mm3 was grown successfully by slow evaporation solution growth technique. The synthesized crystal belongs to monoclinic crystal with space group P21/c, which was confirmed through single crystal XRD (SXRD) analysis. Further, powder XRD analysis was used to record several dispersion peaks and the presence of dispersion peak positions for the as-grown material is correlated with the scattering peak state. The optimised molecular structure, HOMO-LUMO, NBO, MEP and Mulliken atomic charges of MBr crystal were theoretically investigated using B3LYP with a 6–311 G ++(d, p) basis set. FTIR studies revelas the functional components present in the grown material. The optical band gap was found to be 3.3 eV with a transmittance cut-off wavelength of 362 nm. TG-DTA analysis was done to understand the as-grown MBr crystal's temperature withstanding capability by assessing the weight loss associated with the corresponding decomposition peak. The potential of the crystal to stand up to laser power is investigated using laser damage threshold (LDT) studies. The Z-scan study is implemented to the polished MBr crystal to assess its nonlinear refractive index (n2), absorption coefficient (β) and susceptibility χ(3) for its usefulness in optoelectronic applications.