Experimental and theoretical investigations of organic creatininium 2-chloroacetate nonlinear optical single crystal

The main aim of this work is to synthesize creatininium 2-chloroacetate (CR2ClA) single crystal by using slow evaporation technique and to analyze its structural, optical and mechanical properties with the aid of experimental and theoretical techniques. The Single Crystal X-ray Diffraction analysis...

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Bibliographic Details
Published in:Journal of materials science. Materials in electronics 2021-03, Vol.32 (5), p.6498-6510
Main Authors: Sindhusha, S., Padma, C. M., Thayanithi, V.
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry and Materials Science
Crystal structure
Emission analysis
Energy gap
Fluorescence
Laser damage
Linearity
Materials Science
Mathematical analysis
Mechanical properties
Microhardness
Molecular orbitals
Nonlinear optics
Optical and Electronic Materials
Optical properties
Parameter identification
Refractivity
Single crystals
Spectrum analysis
Stiffness
Surface analysis (chemical)
Synthesis
Yield point
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Summary:The main aim of this work is to synthesize creatininium 2-chloroacetate (CR2ClA) single crystal by using slow evaporation technique and to analyze its structural, optical and mechanical properties with the aid of experimental and theoretical techniques. The Single Crystal X-ray Diffraction analysis (SXRD) is carried out to identify the structural parameters. Hirshfield surface analysis explains the interactions present in the synthesized material. The optical property has been examined by using UV–visible spectral analysis and the optical constants such as band gap energy, extinction coefficient and refractive index were evaluated. HOMO–LUMO and MESP maps were successfully generated and analysed. The emission behavior was analysed by fluorescence spectral analysis. Third order optical non linearity was confirmed by Z scan analysis and the theoretical nonlinear optical parameters are calculated and analysed. The optical limiting behaviour and laser damage threshold analysis explains the synthesized materials laser assisting property. Mechanical property of the material has been analysed by Vicker’s microhardness analysis and the mechanical parameters such as yield strength and elastic stiffness illustrates the materials excellent atomic package.
ISSN:0957-4522
1573-482X
DOI:10.1007/s10854-021-05367-x