研究目的
To systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO2 and its interface with SiC.
研究成果
The study identifies the most stable forms of carbon-related defects in amorphous SiO2 and their energy levels near the SiC conduction-band bottom. Near the SiC/SiO2 interface, carbon clustering is energetically favorable, and specific mono-carbon and di-carbon defects are identified as candidates for carrier traps. Far from the interface, CO2 or CO molecules are the most abundant forms and are electronically inactive.
研究不足
The study focuses on carbon-related defects in amorphous SiO2 and its interface with SiC, and does not consider other types of defects or interfaces. The calculations are based on density-functional theory, which may have limitations in accurately describing certain electronic properties.
1：Experimental Design and Method Selection:
Density-functional calculations were used to explore the stable forms of carbon-related defects in amorphous SiO2. The melt-quench technique in molecular dynamics was employed to generate amorphous SiO2 samples containing carbon atoms.
2：The melt-quench technique in molecular dynamics was employed to generate amorphous SiO2 samples containing carbon atoms.
Sample Selection and Data Sources:
2. Sample Selection and Data Sources: 45 samples of amorphous SiO2 containing one or two carbon atoms were prepared using the melt-quench method.
3：List of Experimental Equipment and Materials:
A supercell containing 26 SiO2 units and one or two C atoms was used. The calculations were performed using the RSDFT code and VASP.
4：Experimental Procedures and Operational Workflow:
Samples were heated from 1000 to 4500 K and then quenched to 1600 K. The formation energies of the C defects were calculated by embedding the obtained structures in the α-quartz supercell and optimizing the geometries.
5：Data Analysis Methods:
The electron energy levels induced by a C defect were defined as the Fermi level positions in the gap at which the formation energies of the different charge states become equal. The HSE06 hybrid functional was used to calculate electron energy levels.
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