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Based on density functional theory (DFT), the formation energies of intrinsic vacancy defects (VC, VSi, and VSi+C) and oxygen-related defects (OC, OSi, OCVSi, and OSiVC) in 3C-SiC are systematically investigated. The results indicate that all defects considered, except for OC, possess neutral or negative charge states, thereby making them suitable for detection by positron annihilation spectroscopy (PAS). Furthermore, the electron and positron density distributions and positron annihilation lifetimes for the perfect 3C-SiC supercell and various defective configurations are computed. It is found that the OSi and OSiVC complexes act 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 of these two oxygen-related defects for different charge states. Overall, the PAS is demonstrated to be a powerful technique for distinguishing intrinsic vacancy-type defects and oxygen-doped composites in 3C-SiC. Combining the analysis of electron and positron density distributions, the electron localization and positron trapping behavior in defect systems with different charge states can be comprehensively understood. These first-principles results provide a solid theoretical foundation for identifying and characterizing the defects in oxygen-doped 3C-SiC by using positron annihilation spectroscopy.
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Keywords:
- 3C-SiC /
- positron annihilation lifetime /
- Doppler broadening spectra /
- point defect
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图 1 3C-SiC中本征缺陷及氧掺杂缺陷的形成能 (a) VC; (b) VSi; (c) VSi+C; (d) OSi; (e) OCVSi; (f) OSiVC
Figure 1. Formation energies of intrinsic and oxygen-doped defects in 3C-SiC: (a) VC; (b) VSi; (c) VSi+C; (d) OSi; (e) OCVSi; (f) OSiVC.
图 2 (001)面电子-正电子密度分布 (a)无缺陷晶体; (b) OSi的中性态; (c) OSi的–1价态; (d) OSi的–2价态
Figure 2. Electron-positron density: (a) Defect-free crystal; (b) neutral state of OSi; (c) –1 charge state of OSi; (d) –2 charge state of OSi
图 3 (001)面电子-正电子密度分布 (a) 无缺陷晶体; (b) OSiVC的中性态; (c) OSiVC的–1价态; (d) OSiVC的–2价态
Figure 3. Electron-positron density: (a) Defect-free crystal; (b) neutral state of OSiVC; (c) –1 charge state of OSiVC; (d) –2 charge state of OSiVC.
图 4 (a) C, Si和O的多普勒谱; (b) 3C-SiC中VC, VSi, VSi+C, OC, OSi, OCVSi和OSiVC的多普勒谱
Figure 4. (a) Doppler spectra of the C, Si, and O; (b) Doppler spectra of the VC, VSi, VSi+C, OC, OSi, OCVSi and OSiVC defects in 3C-SiC.
图 5 (a) OSi不同价态与无缺陷3C-SiC超胞的多普勒谱曲线; (b) OSiVC不同价态与无缺陷3C-SiC超胞的多普勒谱曲线
Figure 5. Momentum distributions ratio curves of annihilating electron-positron pairs for various charge states of (a) OSi and (b) OSiVC in 3C-SiC.
表 1 四种方案计算的正电子湮没寿命(单位: ps)
Table 1. Calculated positron annihilation lifetimes (ps) for the four schemes.
类型 BNLDA APGGA PHNCGGA QMCGGA 文献 bulk 150 150 147 153 145[56] ${\text{V}}_{\text{C}}^{0}$ 151 150 147 152 150[23] ${\text{V}}_{{\text{Si}}}^{0}$ 241 238 233 242 227[54] ${\text{V}}_{{\text{Si}}}^{1 - }$ 237 233 229 238 225[54] ${\text{V}}_{{\text{Si}}}^{2 - }$ 236 232 228 237 222[54] ${\text{V}}_{{\text{Si} + {\text{C}}}}^{0}$ 250 249 243 251 ${\text{V}}_{{\text{Si} + {\text{C}}}}^{1 - }$ 243 242 236 245 ${\text{V}}_{{\text{Si} + {\text{C}}}}^{2 - }$ 239 244 235 242 ${\text{O}}_{{\text{Si}}}^{0}$ 164 170 164 169 ${\text{O}}_{{\text{Si}}}^{1 - }$ 167 187 175 176 ${\text{O}}_{{\text{Si}}}^{2 - }$ 167 187 174 175 ${{\text{O}}_{\text{C}}}{\text{V}}_{{\text{Si}}}^{0}$ 239 242 234 242 ${{\text{O}}_{\text{C}}}{\text{V}}_{{\text{Si}}}^{1 - }$ 237 242 234 240 ${{\text{O}}_{\text{C}}}{\text{V}}_{{\text{Si}}}^{2 - }$ 234 240 231 238 ${{\text{O}}_{{\text{Si}}}}{\text{V}}_{\text{C}}^{0}$ 181 186 180 186 ${{\text{O}}_{{\text{Si}}}}{\text{V}}_{\text{C}}^{1 - }$ 183 202 190 192 ${{\text{O}}_{{\text{Si}}}}{\text{V}}_{\text{C}}^{2 - }$ 183 202 190 191 
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表 2 3C-SiC中缺陷态与无缺陷态的相对Srel和Wrel参数
Table 2. Relative Srel and Wrel parameters of intrinsic defects and oxygen-doped defects in 3C-SiC.
Defect type Srel Wrel VC 1.020 0.948 VSi 1.063 0.872 VSi+C 1.082 0.790 OC 1.000 0.999 OSi 0.997 1.009 OCVSi 1.025 1.002 OSiVC 0.988 1.228
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表 3 针对OSi和OSiVC的各种电荷态与无缺陷态的相对Srel和Wrel参数
Table 3. Relative Srel and Wrel parameters calculated for various charge states of OSi and OSiVC.
Defect type Srel Wrel ${\text{O}}_{{\text{Si}}}^{0}$ 0.997 1.009 ${\text{O}}_{{\text{Si}}}^{1 - }$ 0.984 1.087 ${\text{O}}_{{\text{Si}}}^{2 - }$ 0.983 1.092 ${{\text{O}}_{{\text{Si}}}}{\text{V}}_{\text{C}}^{0}$ 0.988 1.228 ${{\text{O}}_{{\text{Si}}}}{\text{V}}_{\text{C}}^{1 - }$ 0.990 1.210 ${{\text{O}}_{{\text{Si}}}}{\text{V}}_{\text{C}}^{2 - }$ 0.990 1.209
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