研究目的
Synthesizing efficient NLO vanadates with large bandgaps to overcome barriers of little bandgaps and low laser damage thresholds in existing vanadates.
研究成果
BaV2O6·H2O was successfully synthesized and exhibits a large bandgap of 4.60 eV, moderate transparency range, and SHG efficiency of 0.5 times KDP. Theoretical studies confirm the role of VO4 groups in optical properties. The research provides insights for developing new NLO materials with large bandgaps and wide transparency ranges.
研究不足
The compound is a hydrate, which reduces its transparency range due to water absorption; it is not phase-matchable, limiting SHG efficiency; and the calculated bandgap is smaller than the experimental value, indicating potential inaccuracies in computational methods.
1：Experimental Design and Method Selection:
The study employed a facile hydrothermal method for synthesis, single-crystal X-ray diffraction for structural analysis, UV–vis-IR spectroscopy for optical properties, SHG measurements using an improved Kurtz-Perry system, and first-principles calculations for electronic structure analysis.
2：Sample Selection and Data Sources:
Samples were synthesized from analytically pure BaCO3, V2O5, and H3PO4 in deionized water. Data were collected from synthesized crystals.
3：List of Experimental Equipment and Materials:
Equipment includes a Bruker Smart APEX II CCD diffractometer, Bruker D8 Advance X-ray diffractometer, HITACHI STA 7300 thermal analyzer, UV–vis–NIR spectrophotometer (SolidSpec-3700DUV), MIR spectrophotometer (VERTEX 70), LEO-1430VP SEM with EDS, and a Q-switched Nd:YAG laser for SHG. Materials include BaCO3, V2O5, H3PO4, deionized water, KBr matrix, and KDP for comparison.
4：Experimental Procedures and Operational Workflow:
Synthesis involved heating a mixture at 200°C for 3 days, cooling, and drying. Structural analysis used X-ray diffraction. Thermal analysis was performed with TG-DSC. Optical properties were measured via spectroscopy. SHG was measured with particle size variation. Computational studies used CASTEP package.
5：Data Analysis Methods:
Data were analyzed using SADABS for absorption corrections, SHELXTL-97 for structure refinement, Kubelka-Munk function for absorbance conversion, and first-principles calculations for electronic properties.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容-
Smart APEX II
CCD single crystal diffractometer
Bruker
Collecting single-crystal X-ray diffraction data
-
D8 Advance
X-ray diffractometer
Bruker
Collecting powder X-ray diffraction data
-
STA 7300
thermal analyzer
HITACHI
Performing thermal gravimetric and differential scanning calorimetry analyses
-
SolidSpec-3700DUV
UV–vis–NIR spectrophotometer
Recording optical transmission range in UV–vis–NIR region
-
VERTEX 70
MIR spectrophotometer
Recording optical transmission range in mid-IR region
-
LEO-1430VP
scanning electron microscope
Performing elemental analysis with energy-dispersive spectroscopy
-
Nd:YAG laser
Q-switched
Used in SHG measurements with improved Kurtz-Perry system
-
CASTEP
package
Calculating electronic properties using first-principles methods
-
登录查看剩余6件设备及参数对照表
查看全部
