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基于密度泛函理论系统研究了3C-SiC中本征空位缺陷(VC、VSi和VSi+C)及氧相关缺陷(OC、OSi、OCVSi和OSiVC)的形成能。采用双分量密度泛函理论计算了完美3C-SiC超胞及各类缺陷体系的正电子湮没寿命和动量密度分布。理论计算表明，基于meta-GGA泛函得到的正电子湮没寿命较实验观测值偏大，揭示了泛函选择对计算结果的重要影响。通过分析正电子湮没寿命和动量分布发现，正电子湮没谱技术可有效区分本征缺陷与氧掺杂缺陷，结合电子-正电子密度分布分析，揭示了不同电荷态缺陷体系中电子局域化与正电子俘获态的特征差异。计算结果为正电子湮没技术鉴定氧掺杂3C-SiC中的缺陷提供了理论依据。Based on density functional theory (DFT), we systematically investigate the formation energies of intrinsic vacancy defects (VC, VSi, and VSi+C) and oxygen-related defects (OC, OSi, OCVSi, and OSiVC) in 3C-SiC. The results indicate that, among the considered defects, all except OC possess neutral or negative charge states, thereby making them suitable for detection via positron annihilation spectroscopy (PAS). Furthermore, we compute the electron–positron density distributions and positron annihilation lifetimes for the perfect 3C-SiC supercell and various defective configurations. It is found that the OSi and OSiVC complexes serve as effective positron trapping centers, leading to the formation of positron trapped states and a notable increase in annihilation lifetimes at the corresponding defect sites. In addition, coincidence Doppler broadening (CDB) spectra, along with the S and W parameters, are calculated for both intrinsic and oxygen-doped point defects (OC, OSi, OCVSi, and OSiVC). The analysis reveals that electron screening effects dominate the annihilation characteristics of the OSi defect, whereas positron localization induced by the vacancy is the predominant contributor in the case of OSiVC. This distinction results in clearly different momentum distributions for these two oxygen-related defects across various charge states. Overall, PAS is demonstrated to be a powerful technique for distinguishing intrinsic vacancy-type defects from oxygen-doped complexes in 3C-SiC. When combined with electron–positron density analysis, it enables a comprehensive understanding of electron localization and positron trapping behavior in defect systems with different charge states. These first-principles results provide a solid theoretical foundation for the identification and characterization of defects in oxygen-doped 3C-SiC using positron annihilation spectroscopy.
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Keywords:
- 3C-SiC /
- Positron annihilation lifetime /
- Doppler broadening spectra /
- Point defect
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