SEMICONDUCTOR MATERIALS

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

Ping Cheng1, , Yuming Zhang2 and Yimen Zhang2

+ Author Affiliations

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

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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 VC, VSi, VC-C and VC-Si were calculated. Ignoring the atomic relaxations, the results show that the formation energy of intrinsic defects is ranked, from low to high, as VC, VC-C, VSi to VSi-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 VC, VC-C, VSi, VSi-Si, which is in accordance with the ESR and PL results. The stabilizing process of metastable defects VSi converting to VC-C was explained by formation energy.

Key words: first-principlesintrinsic defectsformation energy



[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 Si1-xGex 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.

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

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

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 Si1-xGex 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

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      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.Export: BibTex EndNote
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      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.
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      First-principles calculation on the concentration of intrinsic defects in 4H-SiC

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

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

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