研究目的
To investigate the effects of Cu doping on the electronic structure and optical properties of ZnO by combining experimental results with theoretical analysis, aiming to provide a theoretical basis for improving the photoelectric performance of doped ZnO.
研究成果
Cu doping reduces the band gap of ZnO, causes a red shift in the optical absorption edge, and improves light absorption in the visible range, making it suitable for solar cell applications. The theoretical calculations align with experimental results, confirming the tunability of ZnO properties through doping.
研究不足
The DFT calculations underestimate band gaps without correction (GGA+U method used), and the study is limited to specific Cu doping concentrations (up to 4.2%); higher doping may affect stability and properties differently. Experimental methods may have variations in synthesis conditions.
1：Experimental Design and Method Selection:
The study uses density functional theory (DFT) with the GGA+U method for first-principles calculations to correct band gaps, and experimental synthesis of Cu-doped ZnO nanoparticles via a two-step method involving ultrasonic cleaning, reaction with oxalic acid, doping with copper nitrate, calcination, and characterization.
2：Sample Selection and Data Sources:
Samples include pure ZnO and Cu-doped ZnO with molar ratios of Cu doping (0%, 2.8%, 4.2%), synthesized from commercial zinc powders and copper nitrate solutions.
3：8%, 2%), synthesized from commercial zinc powders and copper nitrate solutions. List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: Equipment includes ultrasonic machine (SYS5200), high-temperature box furnace, tube furnace (SYS-G-Z-13), X-ray diffractometer (D8-Advanced), and UV-visible absorption spectrometer (UV-2600). Materials include zinc powders (99% pure), oxalic acid, copper nitrate, and alumina crucibles.
4：0). Materials include zinc powders (99% pure), oxalic acid, copper nitrate, and alumina crucibles. Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: Zinc powders are cleaned ultrasonically, reacted with oxalic acid to form precursors, doped with copper nitrate, dried, calcined at 500°C for 2 hours, and characterized using XRD and UV-vis spectroscopy.
5：Data Analysis Methods:
Data analyzed using DFT calculations with Castep software, band structure and density of states calculations, and comparison with experimental XRD and absorption spectra.
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X-ray diffractometer
D8-Advanced
Bruker Corporation
Used to examine the crystal structures of samples with Cu Kα X-rays at 40 kV and 30 mA.
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ultraviolet-visible absorption spectrometer
UV-2600
Shimadzu
Used to characterize the light absorption performance of the samples.
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ultrasonic machine
SYS5200
Kunshan ultrasonic instrument co., LTD
Used for cleaning zinc powders in acetone, ethanol, and distilled water sequentially.
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high-temperature energy-saving box furnace
Used for calcining the precursor powders at 500°C for 2 hours.
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tube furnace
SYS-G-Z-13
Used for heating dried powders in air at 500°C for 2 hours.
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