DownLoad:
| 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.
|
First-principles calculation on the concentration of intrinsic defects in 4H-SiC
DOI: 10.1088/1674-4926/34/1/013002
More Information
-
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.-
Keywords:
- 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 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 -
Proportional views
