Crystal growth, physico-chemical and quantum chemical investigations on Butyl para-hydroxybenzoate single crystals for optical applications

Abstract

The organic third-order nonlinear optical material of Butyl para-hydroxybenzoate (BHB) crystal is grown by the solvent evaporative method. The structure and unit cell parameters of BHB crystal are analyzed by the single-crystal XRD. The transmittance and absorption spectra of BHB crystal are assessed by UV–vis. spectrometer with the wavelength range of 200 to 1200 nm. Using the optical assessment the different optical constant values like extinction and absorption coefficient, optical energy bandgap and refractive index were estimated. The laser induced damage threshold nature is evaluated. The third-order nonlinear optical properties like absorption coefficient, third-order susceptibility and refractive index value are evaluated using the z-scan technique. From density functional theory, first-order hyperpolarizability, Mulliken atomic charge population, bonding interactions among the orbits were examined. The intermolecular bonding interactions of BHB crystal were quantitatively examined by using the Hirshfeld surface and 2D fingerprint analysis. Also, the various vibtational analyses were obtained and discussed.