Structural, optical and thermal analysis of creatininium borate – A new semiorganic nlo single crystal

Abstract

The main focus of this work is to synthesize creatininium borate (CRB) single crystal by using slow evaporation technique and to analyse the physiochemical properties. The grown single crystal is subjected to Single Crystal X-ray Diffraction analysis (SXRD) and the structural parameters were assigned. The various interactions present in the synthesized material have been visualized by Hirshfield surface analysis. The transmittance ability was studied by using UV Visible spectral analysis and the optical constants such as band gap energy, extinction coefficient and refractive index were calculated. HOMO-LUMO and MEP plots were successfully generated and analysed. The emission behaviour of creatininium borate was analysed by photoluminescence spectral analysis. Theoretical NLO calculations were performed to calculate the dipole moment, polarizability, first order hyperpolarizability and second order hyperpolarizability. Third order optical non linearity was confirmed by Z scan analysis. The second harmonic generation was confirmed by Kurtz and Perry powder technique. The optical limiting behaviour and laser damage threshold analysis suggests the material in laser assisted devices. Thermal behaviour of the material has been analysed by TG/DTA analysis.