研究目的
To synthesize and investigate the optical, electrical, mechanical, and theoretical properties of a novel Schiff base organic nonlinear optical material for potential applications in optoelectronics.
研究成果
The NEH crystal exhibits noncentrosymmetric structure, moderate NLO efficiency, UV photoluminescence, low dielectric loss, negative photoconductivity, and good mechanical stability, making it suitable for electro-optic applications. Quantum chemical calculations support the experimental findings, highlighting charge transfer and molecular interactions.
研究不足
The theoretical hyperpolarizability values are higher than experimental due to isolated molecule calculations in gas phase versus solid state; cracks observed in microhardness testing beyond 100 g load; material classified as soft with Mayer index above 1.6.
1:Experimental Design and Method Selection:
The study involved synthesis of the Schiff base compound NEH using slow evaporation solution growth technique, followed by characterization using various methods including single crystal X-ray diffraction, Kurtz-Perry powder technique for NLO efficiency, photoluminescence spectroscopy, Vicker's microhardness testing, dielectric measurements, photoconductivity studies, and quantum chemical calculations using DFT with Gaussian 09 software.
2:Sample Selection and Data Sources:
High-purity reagents from Sigma-Aldrich were used; single crystals were grown from methanol solution and recrystallized for purity.
3:List of Experimental Equipment and Materials:
Bruker Kappa Apex II diffractometer, Cary Eclipse fluorescence spectrophotometer, Shimadzu HMV-2T microhardness tester, Hioki LCR HiTester 3532-50, Keithley Electrometer 6517B/E, Q-switched Nd:YAG laser, halogen lamp, Gaussian 09 software, Crystal Explorer
4:Experimental Procedures and Operational Workflow:
Synthesis involved mixing equimolar solutions, slow evaporation for crystal growth; characterization steps included data collection at specific conditions (e.g., 293 K for XRD), measurements under varying loads, frequencies, temperatures, and light illumination.
5:Data Analysis Methods:
Data analyzed using standard formulas for hardness, dielectric properties, conductivity; quantum chemical calculations performed for molecular properties.
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Bruker Kappa Apex II diffractometer
Kappa Apex II
Bruker
Used for single crystal X-ray diffraction analysis to determine crystal structure.
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Cary Eclipse fluorescence spectrophotometer
Eclipse
Cary
Used to record photoluminescence emission spectra of the crystal.
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Shimadzu microhardness tester
HMV-2T
Shimadzu
Used to measure Vicker's microhardness of the crystal for mechanical stability assessment.
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Keithley Electrometer
6517B/E
Keithley
Used to study photoconductivity by measuring dark and photo currents.
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Hioki LCR HiTester
3532-50
Hioki
Used for dielectric measurements to study electrical properties.
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Q-switched Nd:YAG laser
Used in Kurtz-Perry powder technique to measure second harmonic generation efficiency.
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Gaussian 09 software
09
Gaussian
Used for quantum chemical calculations including DFT, HOMO-LUMO analysis, and hyperpolarizability.
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Crystal Explorer software
3.1
Used for Hirshfeld surface analysis to study intermolecular interactions.
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