Design, synthesis and characterization of organic second-order nonlinear optical crystal materials DOBS

Recent advance of the organic nonlinear optical (NLO) crystals on the design, synthesis and characterization of 2-(3,4-Dimethoxystyryl)-3-methylbenzothiazolium-benzenesulfonate (DOBS) is reported. It is found that crystal belongs to the triclinic system, with the space group P 1. The second harmonic generation efficiency is 1.8 times higher than the standard KDP. Based on density functional theory (DFT), the maximum first-order hyperpolarizability of DOBS molecule is obtained by Gaussian calculation β max is 107.7 × 10 − 30 esu. The molecular surface electrostatic potential, HOMO-LUMO orbital, ELF/LOL, Hole-electron, Hirshfeld surface and 2-D fingerprint were analyzed. The thermal stability analysis shows that DOBS crystal has a high melting point of 251 °C. In addition, UV-Vis-NIR spectra, dielectric properties and fluorescence were investigated.