Positron annihilation lifetime and Doppler broadening spectral calculation of oxygen-doped 3C-SiC

ZHAO Yi; ZHANG Hongtao; LI Qiang; TANG Xian; CHENG Guodong

doi:10.7498/aps.74.20250719

Abstract

Based on density functional theory (DFT), the formation energies of intrinsic vacancy defects (V_C, V_Si, and V_Si+C) and oxygen-related defects (O_C, O_Si, O_CV_Si, and O_SiV_C) in 3C-SiC are calculated. The results indicate that all defects considered, except for O_C, 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 O_Si and O_SiV_C 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 (O_C, O_Si, O_CV_Si, and O_SiV_C). The analysis reveals that electron screening effects dominate the annihilation characteristics of the O_Si defect, whereas positron localization induced by the vacancy is the predominant contributor in the case of O_SiV_C. 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.

Keywords:

Authors and contacts

1.
School of Nuclear Science and Technology, University of South China, Hengyang 421001, China
2.
School of Computer, University of South China, Hengyang 421001, China

Corresponding author: TANG Xian, xiantang@usc.edu.cn ; CHENG Guodong, chenggd@usc.edu.cn

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References

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[9]	Rosso E F, Baierle R J 2013 Chem. Phys. Lett. 568 140 Google Scholar
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[21]	Staab T E M, Puska M J, Nieminen R M, Torpo L M 2001 Materials Science Forum (Zurich: Trans Tech Publications Ltd) p533
[22]	Tuomisto F, Makkonen I 2013 Rev. Mod. Phys. 85 1583 Google Scholar
[23]	Brauer G, Anwand W, Coleman P G, Knights A P, Plazaola F, Pacaud Y, Skorupa W, Störmer J, Willutzki P 1996 Phys. Rev. B 54 3084 Google Scholar
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[25]	Kawasuso A, Yoshikawa M, Itoh H, Krause-Rehberg R, Redmann F, Higuchi T, Betsuyaku K 2006 Physica B 376 350 Google Scholar
[26]	Hu X, Koyanagi T, Katoh Y, Wirth B D 2017 Phys. Rev. B 95 104103 Google Scholar
[27]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558 Google Scholar
[28]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[29]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[30]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244 Google Scholar
[31]	Perdew J P, Kurth S, Zupan A, Blaha P 1999 Phys. Rev. Lett. 82 2544 Google Scholar
[32]	Verma P, Truhlar D G 2017 J. Phys. Chem. C 121 7144 Google Scholar
[33]	Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864 Google Scholar
[34]	Kohn W, Sham L J 1965 Phys. Rev. 140 A1133 Google Scholar
[35]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
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Cited By

图 1 3C-SiC中本征缺陷及氧掺杂缺陷的形成能　(a) V_C; (b) V_Si; (c) V_Si+C; (d) O_Si; (e) O_CV_Si; (f) O_SiV_C

Figure 1. Formation energies of intrinsic and oxygen-doped defects in 3C-SiC: (a) V_C; (b) V_Si; (c) V_Si+C; (d) O_Si; (e) O_CV_Si; (f) O_SiV_C.

DownLoad: Full-Size Img PowerPoint

图 2 (001)面电子-正电子密度分布　(a)无缺陷晶体; (b) O_Si的中性态; (c) O_Si的–1价态; (d) O_Si的–2价态

Figure 2. Electron-positron density: (a) Defect-free crystal; (b) neutral state of O_Si; (c) –1 charge state of O_Si; (d) –2 charge state of O_Si

DownLoad: Full-Size Img PowerPoint

图 3 (001)面电子-正电子密度分布　(a) 无缺陷晶体; (b) O_SiV_C的中性态; (c) O_SiV_C的–1价态; (d) O_SiV_C的–2价态

Figure 3. Electron-positron density: (a) Defect-free crystal; (b) neutral state of O_SiV_C; (c) –1 charge state of O_SiV_C; (d) –2 charge state of O_SiV_C.

DownLoad: Full-Size Img PowerPoint

图 4 (a) C, Si和O的多普勒谱; (b) 3C-SiC中V_C, V_Si, V_Si+C, O_C, O_Si, O_CV_Si和O_SiV_C的多普勒谱

Figure 4. (a) Doppler spectra of the C, Si, and O; (b) Doppler spectra of the V_C, V_Si, V_Si+C, O_C, O_Si, O_CV_Si and O_SiV_C defects in 3C-SiC.

DownLoad: Full-Size Img PowerPoint

图 5 (a) O_Si不同价态与无缺陷3C-SiC超胞的多普勒谱曲线; (b) O_SiV_C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 O_Si (a) and O_SiV_C (b) in 3C-SiC.

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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
体相	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

DownLoad: CSV

表 2 3C-SiC中缺陷态与无缺陷态的相对S_rel和 W_rel参数

Table 2. Relative S_rel and W_rel parameters of intrinsic defects and oxygen-doped defects in 3C-SiC.

Defect type	S_rel	W_rel
V_C	1.020	0.948
V_Si	1.063	0.872
V_Si+C	1.082	0.790
O_C	1.000	0.999
O_Si	0.997	1.009
O_CV_Si	1.025	1.002
O_SiV_C	0.988	1.228

DownLoad: CSV

表 3 针对O_Si和O_SiV_C的各种电荷态与无缺陷态的相对S_rel和W_rel参数

Table 3. Relative S_rel and W_rel parameters calculated for various charge states of O_Si and O_SiV_C.

Defect type	S_rel	W_rel
${\text{O}}_{{\text{Si}}}^{0}$	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

DownLoad: CSV

[1]	Petti D A, Buongiorno J, Maki J T, Hobbins R R, Miller G K 2003 Nucl. Eng. Des. 222 281 Google Scholar
[2]	Franceschini F, Ruddy F H 2011 Silicon Carbide Neutron Detectors (Rijeka: InTech) pp275–296
[3]	Jiang W L, Jiao L, Wang H Y 2011 J. Am. Ceram. Soc. 94 4127 Google Scholar
[4]	Fan X J, Ye R Q, Peng Z W, Wang J J, Fan A L, Guo X 2016 Nanotechnology 27 255604 Google Scholar
[5]	张雨萌, 朱丽慧, 班志刚, 刘一雄 2012 硬质合金 29 66 Google Scholar Zhang Y M, Zhu L H, Ban Z G, Liu Y X 2012 Hard Alloy 29 66 Google Scholar
[6]	王堋人, 苟燕子, 王浩 2020 无机材料学报 35 525 Google Scholar Wang P R, Gou Y Z, Wang H 2020 J. Inorg. Mater. 35 525 Google Scholar
[7]	Ishikawa T, Kohtoku Y, Kumagawa K, Yamamura T, Nagasawa T 1998 Nature 391 773 Google Scholar
[8]	Ishikawa T 2005 Polymeric and Inorganic Fibers (Berlin, Heidelberg: Springer) (Vol. 178) p109
[9]	Rosso E F, Baierle R J 2013 Chem. Phys. Lett. 568 140 Google Scholar
[10]	Gali A, Heringer D, Deák P, Hajnal Z, Frauenheim T, Devaty R P, Choyke W J 2002 Phys. Rev. B 66 125208 Google Scholar
[11]	West R N 1973 Adv. Phys. 22 263 Google Scholar
[12]	Puska M J, Nieminen R M 1994 Rev. Mod. Phys. 66 841 Google Scholar
[13]	张丽娟, 王力海, 刘建党, 李强, 成斌, 张杰, 安然, 赵明磊, 叶邦角 2012 物理学报 61 237805 Google Scholar Zhang L J, Wang L H, Liu J D, Li Q, Cheng B, Zhang J, An R, Zhao M L, Ye B J 2012 Acta Phys. Sin. 61 237805 Google Scholar
[14]	张宏俊, 王栋, 陈志权, 王少阶, 徐友明, 罗锡辉 2008 物理学报 57 7333 Google Scholar Zhang H J, Wang D, Chen Z Q, Wang S J, Xu Y M, Luo X H 2008 Acta Phys. Sin. 57 7333 Google Scholar
[15]	张丽娟, 张传超, 廖威, 刘建党, 谷冰川, 袁晓东, 叶邦角 2015 物理学报 64 097802 Google Scholar Zhang L J, Zhang C C, Liao W, Liu J D, Gu B C, Yuan X D, Ye B J 2015 Acta Phys. Sin. 64 097802 Google Scholar
[16]	郝颖萍, 陈祥磊, 成斌, 孔伟, 许红霞, 杜淮江, 叶邦角 2010 物理学报 59 2789 Google Scholar Hao Y P, Chen X L, Cheng B, Kong W, Xu H X, Du H J, Ye B J 2010 Acta Phys. Sin. 59 2789 Google Scholar
[17]	黄世娟, 张文帅, 刘建党, 张杰, 李骏, 叶邦角 2014 物理学报 63 217804 Google Scholar Huang S J, Zhang W S, Liu J D, Zhang J, Li J, Ye B J 2014 Acta Phys. Sin. 63 217804 Google Scholar
[18]	许红霞, 郝颖萍, 韩荣典, 翁惠民, 杜淮江, 叶邦角 2011 物理学报 60 067803 Google Scholar Xu H X, Hao Y P, Han R D, Weng H M, Du H J, Ye B J 2011 Acta Phys. Sin. 60 067803 Google Scholar
[19]	刘建党 2010 博士学位论文(合肥: 中国科学技术大学) Liu J D 2010 Ph. D. Dissertation (Hefei: University of Science and Technology of China
[20]	Lam C H, Lam T W, Ling C C, Fung S, Beling C D, Hang D S, Weng H M 2004 J. Phys.: Condens. Mat. 16 8409 Google Scholar
[21]	Staab T E M, Puska M J, Nieminen R M, Torpo L M 2001 Materials Science Forum (Zurich: Trans Tech Publications Ltd) p533
[22]	Tuomisto F, Makkonen I 2013 Rev. Mod. Phys. 85 1583 Google Scholar
[23]	Brauer G, Anwand W, Coleman P G, Knights A P, Plazaola F, Pacaud Y, Skorupa W, Störmer J, Willutzki P 1996 Phys. Rev. B 54 3084 Google Scholar
[24]	Brauer G, Anwand W, Nicht E M, Kuriplach J, Šob M, Wagner N, Coleman P G, Puska M J, Korhonen T 1996 Phys. Rev. B 54 2512 Google Scholar
[25]	Kawasuso A, Yoshikawa M, Itoh H, Krause-Rehberg R, Redmann F, Higuchi T, Betsuyaku K 2006 Physica B 376 350 Google Scholar
[26]	Hu X, Koyanagi T, Katoh Y, Wirth B D 2017 Phys. Rev. B 95 104103 Google Scholar
[27]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558 Google Scholar
[28]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[29]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[30]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244 Google Scholar
[31]	Perdew J P, Kurth S, Zupan A, Blaha P 1999 Phys. Rev. Lett. 82 2544 Google Scholar
[32]	Verma P, Truhlar D G 2017 J. Phys. Chem. C 121 7144 Google Scholar
[33]	Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864 Google Scholar
[34]	Kohn W, Sham L J 1965 Phys. Rev. 140 A1133 Google Scholar
[35]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[36]	Rauch T, Munoz F, Marques M A L, Botti S 2021 Phys. Rev. B 104 064105 Google Scholar
[37]	Zhang H T, Yan L, Tang X, Cheng G D 2024 Phys. Lett. A 525 129888 Google Scholar
[38]	Levinshtein M E, Rumyantsev S L, Shur M S 2001 Properties of Advanced Semiconductor Materials: GaN, AlN, InN, BN, SiC, SiGe (Hoboken: John Wiley & Sons) pp96–104
[39]	Nieminen R M, Boronski E, Lantto L J 1985 Phys. Rev. B 32 1377 Google Scholar
[40]	Boroński E, Nieminen R M 1986 Phys. Rev. B 34 3820 Google Scholar
[41]	Arponen J, Pajanne E 1979 Ann. Phys. 121 343 Google Scholar
[42]	Barbiellini B, Puska M J, Torsti T, Nieminen R M 1995 Phys. Rev. B 51 7341 Google Scholar
[43]	Kuriplach J, Barbiellini B 2014 J. Phys.: Conf. Ser. 505 012040 Google Scholar
[44]	Boroński E 2010 Nukleonika 55 9
[45]	Asoka-Kumar P, Alatalo M, Ghosh V J, Kruseman A C, Nielsen B, Lynn K G 1996 Phys. Rev. Lett. 77 2097 Google Scholar
[46]	Alatalo M, Asoka-Kumar P, Ghosh V J, Nielsen B, Lynn K G, Kruseman A C, Van Veen A, Korhonen T, Puska M J 1998 J. Phys. Chem. Solids 59 55 Google Scholar
[47]	Szpala S, Asoka-Kumar P, Nielsen B, Peng J P, Hayakawa S, Lynn K G, Gossmann H J 1996 Phys. Rev. B 54 4722 Google Scholar
[48]	Kawasuso A, Maekawa M, Betsuyaku K 2010 J. Phys. Conf. Ser. 225 012027 Google Scholar
[49]	孔伟, 郗传英, 叶邦角, 翁惠民, 周先意, 韩荣典 2004 高能物理与核物理 28 1234 Google Scholar Kong W, Xi C Y, Ye B J, Weng H M, Zhou X Y, Han R D 2004 High Energy Phys. Nucl. 28 1234 Google Scholar
[50]	刘雄国, 邓力, 胡泽华, 李瑞, 付元光, 李刚, 王佳 2016 物理学报 65 092501 Google Scholar Liu X G, Deng L, Hu Z H, Li R, Fu Y G, Li G, Wang J 2016 Acta Phys. Sin. 65 092501 Google Scholar
[51]	Alatalo M, Barbiellini B, Hakala M, Kauppinen H, Korhonen T, Puska M J, Saarinen K, Hautojärvi P, Nieminen R M 1996 Phys. Rev. B 54 2397 Google Scholar
[52]	Makkonen I, Hakala M, Puska M J 2006 Phys. Rev. B 73 035103 Google Scholar
[53]	Tang Z, Toyama T, Nagai Y, Inoue K, Zhu Z Q, Hasegawa M 2008 J. Phys.: Condens. Matter 20 445203 Google Scholar
[54]	Wiktor J, Jomard G, Torrent M, Bertolus M 2013 Phys. Rev. B 87 235207 Google Scholar
[55]	Kawasuso A, Itoh H, Morishita N, Yoshikawa M, Ohshima T, Nashiyama I, Okada S, Okumura H, Yoshida S 1998 Appl. Phys. A 67 209 Google Scholar
[56]	Panda B K, Brauer G, Skorupa W, Kuriplach J 2000 Phys. Rev. B 61 15848 Google Scholar
[57]	Kawasuso A, Maekawa M, Fukaya Y, Yabuuchi A, Mochizuki I 2011 Phys. Rev. B 83 100406 Google Scholar

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Vol. 74, Issue 18 - 2025-09-20

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