研究目的
To design and synthesize new nonlinear optical (NLO) materials through three-site aliovalent substitution involving one cation and two anions, specifically replacing VO4F2 with GaO2F4 in known compounds to achieve materials with large SHG responses, wide bandgaps, and high laser damage thresholds.
研究成果
The aliovalent substitution of VO4F2 by GaO2F2 successfully yielded two new NLO materials with large SHG responses (~6 × KDP), wide bandgaps (4.61 and 4.35 eV), and high LDTs (29.7 × and 28.3 × AgGaS2), making them promising for UV to mid-IR applications. The study demonstrates that three-site aliovalent substitution is an effective strategy for discovering new NLO materials, with future work needed to explore systematic variations.
研究不足
The DFT calculations underestimated band gaps due to the limitation of the GGA-PBE functional, requiring scissor corrections. The SHG performance of the new materials is weaker than the parent compounds, and the synthesis conditions (e.g., amount of Ga2O3 and temperature) are critical and may limit reproducibility.
1：Experimental Design and Method Selection:
The study employed hydrothermal synthesis to obtain single crystals of α- and β-Ba2[GaF4(IO3)2](IO3) by aliovalent substitution of α- and β-Ba2[VO2F2(IO3)2](IO3). Theoretical calculations using DFT with GGA-PBE functional were used for band structure and SHG analysis.
2：3). Theoretical calculations using DFT with GGA-PBE functional were used for band structure and SHG analysis. Sample Selection and Data Sources:
2. Sample Selection and Data Sources: Starting materials included Ba(NO3)2, Ga2O3, H5IO6, HF, and H2O. Crystals were characterized using powder XRD, FESEM, EDS, TGA, IR, UV-vis, and optical diffuse reflectance spectra.
3：2O. Crystals were characterized using powder XRD, FESEM, EDS, TGA, IR, UV-vis, and optical diffuse reflectance spectra. List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: Equipment included hydrothermal autoclaves, Teflon pouches, field-emission scanning electron microscope (FESEM), energy dispersive X-ray spectroscopy (EDS), thermogravimetric analyzer (TGA), IR spectrometer, UV-vis spectrometer, and laser systems for SHG and LDT measurements. Materials were purchased from Aladdin Chemistry.
4：Experimental Procedures and Operational Workflow:
Mixtures of starting materials were sealed in Teflon pouches within autoclaves, heated at 200 °C for 72 hours, and cooled slowly. Crystals were harvested and characterized for purity, elemental composition, thermal stability, optical properties, SHG signals, and LDTs.
5：Data Analysis Methods:
Data were analyzed using bond valence sum calculations, DFT for electronic structure, and comparison with experimental results. SHG measurements were performed using a 1064 nm laser, and LDTs were measured relative to AgGaS2.
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Ba(NO3)2
Aladdin Chemistry
Starting material for hydrothermal synthesis
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Ga2O3
Aladdin Chemistry
Starting material for hydrothermal synthesis
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HF
Aladdin Chemistry
Starting material for hydrothermal synthesis
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H5IO6
Aladdin Chemistry
Starting material for hydrothermal synthesis
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I2O5
Aladdin Chemistry
Starting material (mentioned but not used in synthesis based on text)
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Autoclave
Used for hydrothermal synthesis
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Teflon pouch
Container for reaction mixture in autoclave
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Field-emission scanning electron microscope
FESEM
Used for elemental analysis and certification
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Energy dispersive X-ray spectroscopy
EDS
Used for elemental analysis
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Thermogravimetric analyzer
TGA
Used for thermal stability analysis
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IR spectrometer
Used for IR spectra measurement
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UV-vis spectrometer
Used for absorption spectra measurement
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Laser
Used for SHG and LDT measurements
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