研究目的
To investigate the synthesis, crystal structures, and optical properties of new hybrid organic?inorganic halides of group 12 metals for light emission applications, focusing on their broadband emission and exciton behavior.
研究成果
The research successfully synthesized and characterized three new 0D hybrid organic?inorganic halides with tunable broadband emission. Exciton localization on organic cations leads to fast luminescence, with (R)ZnBr3(DMSO) showing the highest PLQY of 3.07% for white light. The work demonstrates the potential for band alignment engineering in hybrid materials for optoelectronic applications, such as fast scintillators, but highlights the need for improved stability and efficiency.
研究不足
The compounds exhibit low photoluminescence quantum yields (up to 3.07%), poor air stability especially for iodide-based compounds, and limited exploration of other metal-halide combinations. The study is constrained to specific organic cations and solvents, and the correlation between structural distortions and emission properties is not fully established.
1：Experimental Design and Method Selection:
The study involved synthesizing hybrid halides using a DMSO-methanol solvent system, characterizing their crystal structures via single-crystal X-ray diffraction at room temperature and 100 K, and analyzing optical properties through steady-state and time-resolved photoluminescence, photoluminescence quantum yield measurements, and density functional theory calculations to understand exciton localization and emission mechanisms.
2：Sample Selection and Data Sources:
Samples were prepared as single crystals and polycrystalline powders from precursor organic salts (R)Br and (R)I and metal halides (ZnBr2, CdBr2, CdI2) with specific stoichiometric ratios. Data were collected from synthesized compounds and compared with precursor salts.
3：List of Experimental Equipment and Materials:
Instruments included a Bruker Apex CCD diffractometer for SXRD, Rigaku MiniFlex600 for PXRD, HORIBA Jobin Yvon Fluorolog-3 for PL/PLE/PLQY/TRPL, PerkinElmer Lambda 750 for UV-Vis, Zeiss Neon EsB for EDX, and VASP code for DFT calculations. Materials included zinc bromide (Sigma, 99.999%), zinc iodide (Alfa Aesar, 99.995%), cadmium bromide (Alfa Aesar, 98%), cadmium iodide (Alfa Aesar, 99.999%), DMSO (Fisher, ACS grade), methanol (Pharmco-Aaper, ACS reagent grade), and various organic precursors.
4：999%), zinc iodide (Alfa Aesar, 995%), cadmium bromide (Alfa Aesar, 98%), cadmium iodide (Alfa Aesar, 999%), DMSO (Fisher, ACS grade), methanol (Pharmco-Aaper, ACS reagent grade), and various organic precursors. Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: Crystals were grown by slow evaporation of stoichiometric solutions in DMSO-methanol at 65°C over 3 weeks. SXRD data were collected at 298 K and 100 K. PXRD confirmed phase purity. Optical measurements were performed on powder samples for PL, PLE, PLQY, and TRPL, and on single crystals for temperature-dependent PL. DFT calculations used PBE and PBE0 functionals for electronic structures and exciton properties.
5：Data Analysis Methods:
SXRD data were refined using SHELXTL. PXRD data were analyzed with PDXL2 software using Pawley fitting. PL data were fitted with Arrhenius and exciton-phonon interaction models. DFT calculations involved geometry optimization and band structure analysis.
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Bruker Apex CCD diffractometer
Apex CCD
Bruker
Used for single-crystal X-ray diffraction data collection to determine crystal structures.
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Rigaku MiniFlex600
MiniFlex600
Rigaku
Used for powder X-ray diffraction measurements to confirm phase purity and analyze crystal structures.
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HORIBA Jobin Yvon Fluorolog-3
Fluorolog-3
HORIBA Jobin Yvon
Used for steady-state photoluminescence, photoluminescence excitation, photoluminescence quantum yield, and time-resolved photoluminescence measurements.
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PerkinElmer Lambda 750
Lambda 750
PerkinElmer
Used for UV-Vis diffuse reflectance measurements to study optical absorption properties.
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Zeiss Neon EsB
Neon EsB
Zeiss
Used for energy-dispersive X-ray spectroscopy to confirm elemental compositions.
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VASP code
Used for density functional theory calculations to analyze electronic structures and exciton properties.
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