Abstract
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 P1. 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 βmax 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.
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