Preparation, structure analysis and performance characterization of a novel organic second-order nonlinear optical crystal DOBT

ABSTRACT A novel ionic organic nonlinear optical crystal 2-(3,4-dimethoxystyryl)- 3-methylbenzothiazolium-4-methylbenzenesulfonate (DOBT) was synthesized and grown by slow cooling method. Single crystal X-ray diffraction was used to determine the composition and structure of the crystal. Through the corrosion morphology of the crystal surface, the growth mechanism of the crystal is explored. The surface diagram of molecular electrostatic potential and HOMO-LUMO orbital diagram were calculated and drawn, and the molecular interaction and charge transfer in the crystal were determined. DOBT crystals exhibit a strong second-order nonlinear signal, and the measured SHG signal intensity of the crystal raw material powder is about 6 times that of KDP. The PL spectrum, UV-Vis-NIR spectrum and dielectric diagram of the crystal were analyzed, which proved that the DOBT crystal has superior photoelectric properties.