Structural and NLO Properties of Novel Organic 4-Bromo-4-Nitrostilbene Crystal: Experimental and DFT Study
Keywords:
Organic compound, Crystal growth, Nonlinear optical materials, DFTAbstract
A new organic nonlinear optical single crystal of 4-Bromo-4-Nitrostilbene (BONS) was synthesized and high quality single crystals of size 8 × 6 × 3 mm³ grown from the solvent ethyl methyl ketone (EMK) by the slow evaporation method. Single crystal X-ray diffraction study confirmed the orthorhombic character of BONS with the space group P2₁2₁2₁, a prerequisite for second harmonic generation. Powder X-ray diffraction study further confirmed the grown crystal's crystallinity and purity. Functional group and bond characterization was done by the FTIR study while the ¹H NMR study confirmed the proton surroundings of the grown molecule. Optical transmittance study by the use of the UV-Vis spectrum showed the threshold wavelength of 405 nm and the band gap of 2.90 eV. Vickers micro-hardness test was used to determine the mechanical stability of the grown crystal while the laser damage threshold of the grown crystal was analyzed by the use of the Nd: YAG laser. The result showed a strong green emission of 515.44 nm. The nonlinear optical efficiency of the grown molecule was analyzed by the use of the Kurtz and Perry method and showed a high efficiency of about 69 times more than the KDP crystal. Density functional theory study was done to confirm the electronic and molecular geometry of the grown molecule's nonlinear optical properties. The result indicated a high charge transfer character of the molecule, hence the high nonlinear optical efficiency. The study indicated a high reliability of the DFT study and hence the molecule can very likely be used for nonlinear optical and optoeletronic applications.
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