Synthesis, Growth, Structural and Physicochemical Properties of a Novel Linear and Nonlinear UV-Optical Single-Crystal for Photonic Applications: [Ba(C 14 H 20 O 5 ) 2 .Co(SCN) 4 ]

The hybrid nonlinear optical crystal of barium (II)-dibenzo-15-crown-5-ether-cobalt (II)-tetra-thiocyanate (BDBCCTC) single crystal with a dimension of 15 × 5 × 3 mm 3 was grown by the slow evaporation solution growth technique. The title compound of BDBCCTC belongs to a monoclinic system with a space group of P2 1/n . The calculated lattice parameters are a = 12.05 (19) Å, b = 20.20 (3) Å, c = 17.36 (3) Å, α = γ = 90˚, β = 101˚, Z = 4 and volume V = 4150 Å 3 which are calculated by single-crystal X-ray diffraction and further confirmed by powder X-ray diffraction analysis. The surface morphology and presence of the elements have been identified by FE-SEM and EDAX studies. Additionally, the reverse growth rate of the grown single-crystal was absorbed by etch pits patterns. The C-N stretching vibration modes and other functional groups were identified by FT-IR which are further verified by micro-Raman spectral analysis. The optical bandgap was found to be 3.24 eV by Tauc’s relation. Furthermore, the estimation of solid-state parameters, such as valence electron (E v = 283), plasma energy ( h ω p = 19.384 eV), Penn gap energy ( E p = 1.823 eV) and Fermi energy (E f = 15.199 eV), have been calculated by standard empirical relation. The thermal stability of the grown BDBCCTC was found to be 352 °C. Moreover, Vickers’s hardness measurement reveals that the grown BDBCCTC compound can be categorized into hard material with n = 0.825. The third-order nonlinear optical properties, such as nonlinear refractive index ( n 2 = 22.64 × 10 − 8 cm 2 W − 1 ), nonlinear absorption coefficient, and third-order nonlinear susceptibility χ ( 3 ) = 25.80 × 10 − 6 esu , were also determined grown BDBCCTC single crystal exhibits high thermal stability, and moderate by linear transmittance which turn into be a potential candidate for NLO applications such as short pulse generators, pulse shaping, power spreading, and optical limiter.