First-principles calculation on the concentration of intrinsic defects in 4H-SiC

Ping Cheng; Yuming Zhang; Yimen Zhang

doi:10.1088/1674-4926/34/1/013002

J. Semicond. > 2013, Volume 34 > Issue 1 > 013002

SEMICONDUCTOR MATERIALS

First-principles calculation on the concentration of intrinsic defects in 4H-SiC

Ping Cheng^1,, Yuming Zhang² and Yimen Zhang²

+ Author Affiliations

Corresponding author: Cheng Ping, Email:chpzmm@yahoo.com.cn

DOI: 10.1088/1674-4926/34/1/013002

Abstract: Based on the first-principles pseudopotentials and the plane wave energy band method, the supercells of perfect crystal 4H-SiC and those with intrinsic defects V_C, V_Si, V_C-C and V_C-Si were calculated. Ignoring the atomic relaxations, the results show that the formation energy of intrinsic defects is ranked, from low to high, as V_C, V_C-C, V_Si to V_Si-Si at 0 K. The equilibrium concentration of each intrinsic defect can be deduced from the formation energy of each intrinsic defect. The concentration ranks, from high to low, as V_C, V_C-C, V_Si, V_Si-Si, which is in accordance with the ESR and PL results. The stabilizing process of metastable defects V_Si converting to V_C-C was explained by formation energy.

Key words: first-principles, intrinsic defects, formation energy

References

[1]	Poblenz C, Corrion A L, Recht F, et al. Power performance of AlGaN/GaN HEMTs grown on SiC by ammonia-MBE at 4 and 10 GHz. IEEE Electron Device Lett, 2007, 28(11):945 doi: 10.1109/LED.2007.907266
[2]	Zvanut M E, Konovalov V V. The level position of a deep intrinsic defect in 4H-SiC studied by photoinduced electron paramagnetic resonance. Appl Phys Lett, 2002, 80(3):410 doi: 10.1063/1.1432444
[3]	Carlos W E, Glaser E R, Shanabrook B V, et al. The role of the carbon vacancy——carbon antisite defect in semi-insulating 4H silicon carbide. Bull Am Phys Soc, 2003, 48:1322
[4]	Carlos W E, Glaser E R, Shanabrook B V. Optical and magnetic resonance signatures of deep levels in semi-insulating 4H SiC. Physica B, 2003, 340-342:151 doi: 10.1016/j.physb.2003.09.048
[5]	Son N T, Magnusson B, Zolnai Z, et al. Defects in high-purity semi-insulating SiC. Mater Sci Forum, 2004, 457-460:437 doi: 10.4028/www.scientific.net/MSF.457-460
[6]	Cheng P, Zhang Y M, Zhang Y M. Characteristics of the intrinsic defects in unintentionally doped 4H-SiC after thermal annealing. Microelectron Reliab, 2011, 51(3):572 doi: 10.1016/j.microrel.2010.09.003
[7]	Wen B, Zhao J J, Bucknum M J, et al. First-principles studies of diamond polytypes. Diamond & Related Materials, 2008, 17(3):356
[8]	Rurali R, Hernández E, Godignon P, et al. First principles studies of neutral vacancies diffusion in SiC. Computational Materials Science, 2003, 27(1/2):36
[9]	Velichko O. Simulation of the diffusion of point defects in structures with local elastic. Applied Mathematical Modelling, 2011, 35(3):1134 doi: 10.1016/j.apm.2010.08.002
[10]	Michel B, Adam G, Alexander M, et al. Identification of intrinsic defects in SiC:towards an understanding of defect aggregates by combining theoretical and experimental approaches. Phys Status Solidi B, 2008, 245(7):1281 doi: 10.1002/pssb.v245:7
[11]	Petrenko T T, Petrenko T L, Bratus V Y, et al. Symmetry, spin state and hyperfine parameters of vacancies in cubic SiC. Appl Surf Sci, 2001, 184(1-4):273 doi: 10.1016/S0169-4332(01)00677-8
[12]	He X J, He T, Wang Z H, et al. Neutral vacancy-defect-induced magnetism in SiC monolayer. Physica E:Low-Dimensional Systems and Nanostructures, 2010, 42(9):2451 doi: 10.1016/j.physe.2010.06.010
[13]	Wu P, Yoganathan M, Zwieback I. Defect evolution during growth of SiC crystals. J Cryst Growth, 2008, 310(7-9):1804 doi: 10.1016/j.jcrysgro.2007.11.078
[14]	Gao F, Weber W J, Xiao H Y, et al. Formation and properties of defects and small vacancy clusters in SiC:ab initio calculations. Nuclear Instruments and Methods in Physics Research B, 2009, 267(18):2995 doi: 10.1016/j.nimb.2009.06.018
[15]	Konopka A, Greulich-Weber S, Dierolf V, et al. Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. Opt Mater, 2011, 33:1041 doi: 10.1016/j.optmat.2010.12.005
[16]	Yang F H, Tan J, Zhou C G, et al. Ab initio studies of CiCs and CiOi defects in Si_1-xGe_x alloys. Acta Phys Sin, 2008, 57(2):1109
[17]	Cheng P, Zhang Y M, Zhang Y M, et al. ESR characters of intrinsic defects in epitaxial semi-insulating 4H-SiC illuminated by Xe light. Journal of Semiconductors. 2009, 30(12) 123002 doi: 10.1088/1674-4926/30/12/123002
[18]	Chen J Q, Chen M X, Zhao J S. Defects in crystal. Hangzhou:Zhejiang University Press, 1992

Fig. 1. Supercell of 4H-SiC and native defects: (a) a perfect crystal of 4H-SiC, (b) one V$_{\rm C}$ on the hexagonal lattice of 4H-SiC, (c) one V$_{\rm Si}$ on the hexagonal lattice of 4H-SiC, (d) the 4H-SiC supercell with one V$_{\rm C}$–C, (e) the 4H-SiC supercell with one V$_{\rm Si}$–Si.

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Fig. 2. ESR spectrum in the as-grown sample.

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Fig. 3. PL spectrum of the as-grown sample.

DownLoad: Full-Size Img PowerPoint

Table 1. Forming energy of common intrinsic defects in 4H-SiC at 0 K.

[1]	Poblenz C, Corrion A L, Recht F, et al. Power performance of AlGaN/GaN HEMTs grown on SiC by ammonia-MBE at 4 and 10 GHz. IEEE Electron Device Lett, 2007, 28(11):945 doi: 10.1109/LED.2007.907266
[2]	Zvanut M E, Konovalov V V. The level position of a deep intrinsic defect in 4H-SiC studied by photoinduced electron paramagnetic resonance. Appl Phys Lett, 2002, 80(3):410 doi: 10.1063/1.1432444
[3]	Carlos W E, Glaser E R, Shanabrook B V, et al. The role of the carbon vacancy——carbon antisite defect in semi-insulating 4H silicon carbide. Bull Am Phys Soc, 2003, 48:1322
[4]	Carlos W E, Glaser E R, Shanabrook B V. Optical and magnetic resonance signatures of deep levels in semi-insulating 4H SiC. Physica B, 2003, 340-342:151 doi: 10.1016/j.physb.2003.09.048
[5]	Son N T, Magnusson B, Zolnai Z, et al. Defects in high-purity semi-insulating SiC. Mater Sci Forum, 2004, 457-460:437 doi: 10.4028/www.scientific.net/MSF.457-460
[6]	Cheng P, Zhang Y M, Zhang Y M. Characteristics of the intrinsic defects in unintentionally doped 4H-SiC after thermal annealing. Microelectron Reliab, 2011, 51(3):572 doi: 10.1016/j.microrel.2010.09.003
[7]	Wen B, Zhao J J, Bucknum M J, et al. First-principles studies of diamond polytypes. Diamond & Related Materials, 2008, 17(3):356
[8]	Rurali R, Hernández E, Godignon P, et al. First principles studies of neutral vacancies diffusion in SiC. Computational Materials Science, 2003, 27(1/2):36
[9]	Velichko O. Simulation of the diffusion of point defects in structures with local elastic. Applied Mathematical Modelling, 2011, 35(3):1134 doi: 10.1016/j.apm.2010.08.002
[10]	Michel B, Adam G, Alexander M, et al. Identification of intrinsic defects in SiC:towards an understanding of defect aggregates by combining theoretical and experimental approaches. Phys Status Solidi B, 2008, 245(7):1281 doi: 10.1002/pssb.v245:7
[11]	Petrenko T T, Petrenko T L, Bratus V Y, et al. Symmetry, spin state and hyperfine parameters of vacancies in cubic SiC. Appl Surf Sci, 2001, 184(1-4):273 doi: 10.1016/S0169-4332(01)00677-8
[12]	He X J, He T, Wang Z H, et al. Neutral vacancy-defect-induced magnetism in SiC monolayer. Physica E:Low-Dimensional Systems and Nanostructures, 2010, 42(9):2451 doi: 10.1016/j.physe.2010.06.010
[13]	Wu P, Yoganathan M, Zwieback I. Defect evolution during growth of SiC crystals. J Cryst Growth, 2008, 310(7-9):1804 doi: 10.1016/j.jcrysgro.2007.11.078
[14]	Gao F, Weber W J, Xiao H Y, et al. Formation and properties of defects and small vacancy clusters in SiC:ab initio calculations. Nuclear Instruments and Methods in Physics Research B, 2009, 267(18):2995 doi: 10.1016/j.nimb.2009.06.018
[15]	Konopka A, Greulich-Weber S, Dierolf V, et al. Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. Opt Mater, 2011, 33:1041 doi: 10.1016/j.optmat.2010.12.005
[16]	Yang F H, Tan J, Zhou C G, et al. Ab initio studies of CiCs and CiOi defects in Si_1-xGe_x alloys. Acta Phys Sin, 2008, 57(2):1109
[17]	Cheng P, Zhang Y M, Zhang Y M, et al. ESR characters of intrinsic defects in epitaxial semi-insulating 4H-SiC illuminated by Xe light. Journal of Semiconductors. 2009, 30(12) 123002 doi: 10.1088/1674-4926/30/12/123002
[18]	Chen J Q, Chen M X, Zhao J S. Defects in crystal. Hangzhou:Zhejiang University Press, 1992

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Received: 04 June 2012 Revised: 14 August 2012 Online: Published: 01 January 2013

Article Navigation > Journal of Semiconductors > 2013 > 34(1): 013002

Ping Cheng, Yuming Zhang, Yimen Zhang. First-principles calculation on the concentration of intrinsic defects in 4H-SiC[J]. Journal of Semiconductors, 2013, 34(1): 013002. doi: 10.1088/1674-4926/34/1/013002 ****P Cheng, Y M Zhang, Y M Zhang. First-principles calculation on the concentration of intrinsic defects in 4H-SiC[J]. J. Semicond., 2013, 34(1): 013002. doi: 10.1088/1674-4926/34/1/013002.

Citation:

Ping Cheng, Yuming Zhang, Yimen Zhang. First-principles calculation on the concentration of intrinsic defects in 4H-SiC[J]. Journal of Semiconductors, 2013, 34(1): 013002. doi: 10.1088/1674-4926/34/1/013002 ****

P Cheng, Y M Zhang, Y M Zhang. First-principles calculation on the concentration of intrinsic defects in 4H-SiC[J]. J. Semicond., 2013, 34(1): 013002. doi: 10.1088/1674-4926/34/1/013002.

Citation:

P Cheng, Y M Zhang, Y M Zhang. First-principles calculation on the concentration of intrinsic defects in 4H-SiC[J]. J. Semicond., 2013, 34(1): 013002. doi: 10.1088/1674-4926/34/1/013002.

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First-principles calculation on the concentration of intrinsic defects in 4H-SiC

DOI: 10.1088/1674-4926/34/1/013002

1.
School of Information and Engineering, Ningbo Dahongying University, Ningbo 315175, China
2.
Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi'an 710071, China

Funds:

the Scientific Research Foundation of the Ningbo Dahongying University GY112111

the National Natural Science Foundation of China 61006060

the Scientific Research of Education Bureau of Zhejiang Province 201122504

Project supported by the National Natural Science Foundation of China (No.61006060), the Scientific Research Foundation of the Ningbo Dahongying University (No.GY112111), and the Scientific Research of Education Bureau of Zhejiang Province (No.Y201122504)

More Information

Corresponding author: Cheng Ping, Email:chpzmm@yahoo.com.cn
Received Date: 2012-06-04
Revised Date: 2012-08-14
Published Date: 2013-01-01

Abstract

Abstract

Based on the first-principles pseudopotentials and the plane wave energy band method, the supercells of perfect crystal 4H-SiC and those with intrinsic defects V_C, V_Si, V_C-C and V_C-Si were calculated. Ignoring the atomic relaxations, the results show that the formation energy of intrinsic defects is ranked, from low to high, as V_C, V_C-C, V_Si to V_Si-Si at 0 K. The equilibrium concentration of each intrinsic defect can be deduced from the formation energy of each intrinsic defect. The concentration ranks, from high to low, as V_C, V_C-C, V_Si, V_Si-Si, which is in accordance with the ESR and PL results. The stabilizing process of metastable defects V_Si converting to V_C-C was explained by formation energy.
- first-principles,
- intrinsic defects,
- formation energy

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References(18)

References

[1]	Poblenz C, Corrion A L, Recht F, et al. Power performance of AlGaN/GaN HEMTs grown on SiC by ammonia-MBE at 4 and 10 GHz. IEEE Electron Device Lett, 2007, 28(11):945 doi: 10.1109/LED.2007.907266
[2]	Zvanut M E, Konovalov V V. The level position of a deep intrinsic defect in 4H-SiC studied by photoinduced electron paramagnetic resonance. Appl Phys Lett, 2002, 80(3):410 doi: 10.1063/1.1432444
[3]	Carlos W E, Glaser E R, Shanabrook B V, et al. The role of the carbon vacancy——carbon antisite defect in semi-insulating 4H silicon carbide. Bull Am Phys Soc, 2003, 48:1322
[4]	Carlos W E, Glaser E R, Shanabrook B V. Optical and magnetic resonance signatures of deep levels in semi-insulating 4H SiC. Physica B, 2003, 340-342:151 doi: 10.1016/j.physb.2003.09.048
[5]	Son N T, Magnusson B, Zolnai Z, et al. Defects in high-purity semi-insulating SiC. Mater Sci Forum, 2004, 457-460:437 doi: 10.4028/www.scientific.net/MSF.457-460
[6]	Cheng P, Zhang Y M, Zhang Y M. Characteristics of the intrinsic defects in unintentionally doped 4H-SiC after thermal annealing. Microelectron Reliab, 2011, 51(3):572 doi: 10.1016/j.microrel.2010.09.003
[7]	Wen B, Zhao J J, Bucknum M J, et al. First-principles studies of diamond polytypes. Diamond & Related Materials, 2008, 17(3):356
[8]	Rurali R, Hernández E, Godignon P, et al. First principles studies of neutral vacancies diffusion in SiC. Computational Materials Science, 2003, 27(1/2):36
[9]	Velichko O. Simulation of the diffusion of point defects in structures with local elastic. Applied Mathematical Modelling, 2011, 35(3):1134 doi: 10.1016/j.apm.2010.08.002
[10]	Michel B, Adam G, Alexander M, et al. Identification of intrinsic defects in SiC:towards an understanding of defect aggregates by combining theoretical and experimental approaches. Phys Status Solidi B, 2008, 245(7):1281 doi: 10.1002/pssb.v245:7
[11]	Petrenko T T, Petrenko T L, Bratus V Y, et al. Symmetry, spin state and hyperfine parameters of vacancies in cubic SiC. Appl Surf Sci, 2001, 184(1-4):273 doi: 10.1016/S0169-4332(01)00677-8
[12]	He X J, He T, Wang Z H, et al. Neutral vacancy-defect-induced magnetism in SiC monolayer. Physica E:Low-Dimensional Systems and Nanostructures, 2010, 42(9):2451 doi: 10.1016/j.physe.2010.06.010
[13]	Wu P, Yoganathan M, Zwieback I. Defect evolution during growth of SiC crystals. J Cryst Growth, 2008, 310(7-9):1804 doi: 10.1016/j.jcrysgro.2007.11.078
[14]	Gao F, Weber W J, Xiao H Y, et al. Formation and properties of defects and small vacancy clusters in SiC:ab initio calculations. Nuclear Instruments and Methods in Physics Research B, 2009, 267(18):2995 doi: 10.1016/j.nimb.2009.06.018
[15]	Konopka A, Greulich-Weber S, Dierolf V, et al. Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. Opt Mater, 2011, 33:1041 doi: 10.1016/j.optmat.2010.12.005
[16]	Yang F H, Tan J, Zhou C G, et al. Ab initio studies of CiCs and CiOi defects in Si_1-xGe_x alloys. Acta Phys Sin, 2008, 57(2):1109
[17]	Cheng P, Zhang Y M, Zhang Y M, et al. ESR characters of intrinsic defects in epitaxial semi-insulating 4H-SiC illuminated by Xe light. Journal of Semiconductors. 2009, 30(12) 123002 doi: 10.1088/1674-4926/30/12/123002
[18]	Chen J Q, Chen M X, Zhao J S. Defects in crystal. Hangzhou:Zhejiang University Press, 1992

First-principles calculation on the concentration of intrinsic defects in 4H-SiC

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First-principles calculation on the concentration of intrinsic defects in 4H-SiC

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