研究目的
To clarify the role of carbon in the formation mechanism of F-type centers in α-Al2O3:C,Mg single crystals.
研究成果
Carbon facilitates the formation of oxygen vacancies during crystal growth rather than acting as a dopant, as supported by experimental and simulation results showing that carbon diffusion to vacancy sites eliminates absorption peaks. This aids in growing crystals with efficient F centers for applications in radiation detection and optical storage.
研究不足
The simulation results deviated from experimental data due to idealized crystal models without considering all defects. Annealing processes may not fully replicate real-world conditions, and GDMS measurements are surface-limited, potentially missing internal variations.
1:Experimental Design and Method Selection:
The study used the Czochralski method for crystal growth in a reducing atmosphere to facilitate oxygen vacancy formation. Optical absorption, excitation-emission spectroscopy, single-crystal diffraction, and first-principles simulation were employed to investigate structure and properties.
2:Sample Selection and Data Sources:
The α-Al2O3:C,Mg crystal was grown from
3:999% pure Al2O3, 99% MgO, and C powder with specific stoichiometry (α-Al2O
C (5000 ppm), Mg (27 ppm)). Samples were cut and polished for measurements.
4:List of Experimental Equipment and Materials:
Equipment includes a DJL-500 furnace for crystal growth, UV-3600 PC Shimadzu spectrophotometer for optical absorption, Hitachi F-7000 fluorescence spectrometer for excitation-emission spectra, Xcalibur EOS with CrysAlis PRO for single-crystal diffraction, Autoconcept GD90RF GDMS for impurity measurement, and VESTA software for first-principles simulation. Materials include Al2O3, MgO, graphite powder, molybdenum crucible, and diamond/silica suspensions for polishing.
5:Experimental Procedures and Operational Workflow:
Raw materials were mixed, pressed, sintered, and grown in the furnace with specific pulling and rotation rates. After growth, crystals were cooled, cut, polished, and subjected to optical, structural, and impurity analyses. Annealing was performed in H2, air, or vacuum at specified temperatures and durations.
6:Data Analysis Methods:
Gaussian fitting was used for absorption spectra, Smakula's equation for color center concentration calculation, and first-principles simulation for theoretical absorption spectra analysis.
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UV-3600 PC spectrophotometer
UV-3600 PC
Shimadzu
Used for optical absorption measurements of the crystal samples.
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F-7000 fluorescence spectrometer
F-7000
Hitachi
Used for obtaining excitation-emission spectra to study luminescence centers.
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DJL-500 furnace
DJL-500
NCIREO
Used for crystal growth using the Czochralski method with graphite resistance heating.
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Xcalibur EOS
Xcalibur EOS
Oxford Diffraction
Used for single-crystal diffraction data collection to determine crystal structure.
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CrysAlis PRO
CrysAlis PRO
Oxford Diffraction
Software used for cell refinement and data reduction in crystal structure analysis.
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SHELX97
SHELX97
Software used for structure solving in crystal analysis.
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SHELX2014
SHELX2014
Software used for structure refining in crystal analysis.
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OLEX2
OLEX2
Software used for molecular graphics in crystal structure visualization.
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Mercury3.6
Mercury3.6
Software used for molecular graphics in crystal structure visualization.
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Diamond2.3
Diamond2.3
Software used for molecular graphics in crystal structure visualization.
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Autoconcept GD90RF GDMS
Autoconcept GD90RF
Used for measuring impurity content in the crystal samples via glow discharge mass spectrometry.
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VESTA
VESTA
Software package used for first-principles simulation to model crystal structures and calculate absorption spectra.
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