研究目的
To synthesize and study the structural, optical, dielectric, and electronic properties of a new hybrid compound [C13H21N2O2](Cd(SCN)3), focusing on its ferroelectric relaxor behavior and potential applications in non-volatile memory devices.
研究成果
The new hybrid compound [C13H21N2O2](Cd(SCN)3) exhibits a ferroelectric relaxor behavior with a phase transition at 356 K, confirmed by DSC and dielectric studies. It has an optical band gap of 2.20 eV and semiconductor properties. The structure is stabilized by hydrogen bonding and π interactions. Future studies could focus on applications in memory devices and further optimization of properties.
研究不足
The study is limited to the specific hybrid compound synthesized; generalizability to other materials may require further investigation. Experimental constraints include temperature stability (±1 K) and sample compactness (97(2)%). Potential optimizations could involve exploring different synthesis conditions or additional characterization techniques.
1：Experimental Design and Method Selection:
The study involved synthesis via wet chemical method, characterization using single-crystal XRD, DSC, TGA, DRS, impedance spectroscopy, and DFT calculations to analyze structural, thermal, optical, dielectric, and electronic properties.
2：Sample Selection and Data Sources:
The compound was synthesized from cadmium carbonate, thiocyanic acid, and procainium chloride, yielding crystals after evaporation. Data were collected from experimental measurements and computational simulations.
3：List of Experimental Equipment and Materials:
Equipment includes Bruker four-cycle diffractometer, SETARAM G70 TGA, SETARAM DSC, Agilent 4292A impedance analyzer, Oxford Diffraction Xcalibur diffractometer, and computational tools like DMOL3 in MATERIALS STUDIO. Materials include cadmium carbonate, thiocyanic acid, procainium chloride.
4：Experimental Procedures and Operational Workflow:
Synthesis involved refluxing cadmium carbonate with HSCN, adding procainium chloride, reheating, and evaporating to obtain crystals. Characterization included XRD data collection, thermal analysis, impedance measurements, and DFT calculations.
5：Data Analysis Methods:
Data were analyzed using software like CrysAlis Pro, SHELXS, SHELXL, WinGX, Diamond, Microcal Origin, Z-View, and DMOL3 for structural refinement, thermal analysis, impedance fitting, and electronic structure calculations.
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Agilent 4292A impedance analyzer
4292A
Agilent
Used to measure absolute value of impedance (Z) and phase angle (θ).
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Microcal Origin
6.0
Microcal
Software used to perform nonlinear least squares fit.
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Bruker four-cycle diffractometer
Bruker
Used for crystal XRD data collection with Mo-kα radiation.
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SETARAM G70
G70
SETARAM
Used for thermogravimetric analysis (TGA) measurements.
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SETARAM DSC apparatus
SETARAM
Used for differential scanning calorimetry (DSC) measurements.
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Oxford Diffraction Xcalibur diffractometer
Xcalibur (Sapphire2)
Oxford Diffraction
Used for XRD single crystal data collection with Mo-Kα radiation.
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CrysAlis Pro
Agilent
Software for calculating collection strategy and data reduction.
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CrysAlis RED
Agilent
Software for data reduction.
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SHELXS program
Used for structure solution via Patterson algorithm.
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SHELXL
Used for structure refinement.
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WinGX software package
Software package incorporating SHELXL for refinement.
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Diamond
2.1
Crystal Impact
Used to draw the crystal structure.
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Z-View software
Scribner Associates
Used for data fitting of electrical impedance measurements.
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DMOL3 program
Dassault Systèmes BIOVIA
Used for total energy optimization and electronic band structures calculations within MATERIALS STUDIO package.
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MATERIALS STUDIO package
Dassault Systèmes BIOVIA
Software package containing DMOL3 for computational studies.
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