Formation Mechanisms of the Point Defects from the 4H-SiC (0001) Surface to the Interior Layers: First Principle Calculation

Abstract:

With the extended applications of hexagonal silicon carbide (h-SiC) in the various fields, particularly in the application of the electronic devices, more and more attentions have been focused on the micro structures as well as their physical properties of h-SiC surface. In this study, we have performed the first principal calculations to compare the formation energies of four typical defects (Vc, Vsi, C_I and Si_I) on the 4H-SiC (0001) surface as well as in the interior layers. Due to the surface reconstruction and the reduced lattice constrain, the optimized structures of the defects on/near the 4H-SiC (0001) surface are quite different from the ones in the deeper layers. The distinguished formation energies as function of chemical potential indicate that we may control the defects concentrations in different layers by tuning the environmental conditions. This theoretical work provides a significant understanding to the formation mechanism of the point defects on the 4H-SiC surface, and paves a way to the modification of the SiC surface via electron irradiation or ion implantation with micro-defects introduced.

• Periodical: Key Engineering Materials (Volume 697)
• Pages: 771-776
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.697.771
• Online since: July 2016
• Authors: Zhen Wei Shao, Zi Wei Xu, Xiu Yun Zhang, Gui Wu Liu*, Hao Hua Li, Guan Jun Qiao
• Keywords: First Principle, Formation Energy, Surface Defects, Surface Reconstruction

References

[1] W. J. Choyke, H. Matsunami and G. Pensl, Springer-Verlag, Silicon Carbide: Recent Major Advances, Berlin, (2004).

DOI: 10.1007/978-3-642-18870-1

[2] H. Zhang, L. M. Tolbert and B. Ozpineci, Impact of SiC Devices on Hybrid Electric and Plug-In Hybrid Electric Vehicles, IEEE Trans. Ind. Appl. 47(2) (2011) 912-921.

DOI: 10.1109/tia.2010.2102734

[3] Y. Katoh, L. L. Snead, I. Szlufarska and W. J. Weber, Radiation effects in SiC for nuclear structural applications, Curr. Opin. Solid State Mat. Sci. 16(3) (2012) 143-152.

DOI: 10.1016/j.cossms.2012.03.005

[4] E. Rauls, Z. Hajnal, P. Deak and T. Frauenheim, Theoretical study of the nonpolar surfaces and their oxygen passivation in 4H- and 6H-SiC, Phys. Rev. B. 64(24) (2001).

[5] T. Umeda, N. T. Son, J. Isoya, et al., Identification of the carbon antisite-vacancy pair in 4H-SiC, Phys. Rev. Lett. 96(14) (2006).

[6] N. T. Son, P. Carlsson, J. ul Hassan, E. Janzen, T. Umeda, J. Isoya, A. Gali, M. Bockstedte, N. Morishita, T. Ohshima and H. Itoh, Divacancy in 4H-SiC, Phys. Rev. Lett. 96(5) (2006).

DOI: 10.1103/physrevlett.96.055501

[7] T. C. Cai, Z. Z. Jia, B. M. Yan, D. P. Yu and X. S. Wu, Hydrogen assisted growth of high quality epitaxial graphene on the C-face of 4H-SiC, Appl. Phys. Lett. 106(1) (2015).

DOI: 10.1063/1.4905453

[8] G. W. Liu, M. L. Muolo, F. Valenza and A. Passerone, Survey on wetting of SiC by molten metals, Ceram. Int. 36(4) (2010) 1177-1188.

DOI: 10.1016/j.ceramint.2010.01.001

[9] T. Lingner, S. Greulich-Weber, et al., Structure of the silicon vacancy in 6H-SiC after annealing identified as the carbon vacancy-carbon antisite pair, Phys. Rev. B. 64(24) (2001).

DOI: 10.1103/physrevb.64.245212

[10] L. Li and I. S. T. Tsong, Atomic structures of 6H-SiC (0001) and (0001) surfaces, Surface Science. 351(1-3) (1996) 141-148.

DOI: 10.1016/0039-6028(95)01355-5

[11] J. Olander and K. Larsson, Influence of adsorbed species on the reconstruction of 4H-SiC(0001) surfaces, J. Phys. Chem. B. 105(32) (2001) 7619-7623.

DOI: 10.1021/jp010499z

[12] J. Pollmann, P. Krueger and M. Sabisch, Atomic and Electronic Structure of SiC Surface from ab-initio Calculations, Physica Status Solidi (B): Basic Research. 202(1) (1997) 421-421.

DOI: 10.1002/1521-3951(199707)202:1<421::aid-pssb421>3.0.co;2-d

[13] U. Starke, Atomic Structure of Hexagonal SiC Surfaces, Physica Status Solidi (B): Basic Research. 202(1) (1997) 475-475.

DOI: 10.1002/1521-3951(199707)202:1<475::aid-pssb475>3.0.co;2-e

[14] P. E. Blochl, Projector augmented–wave methods, Phys. Rev. B. 50 (1994) 17953-17979.

DOI: 10.1103/physrevb.50.17953

[15] G. Kresse, J. Furthumuller, Efficient iterative schenes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B. 54(1996) 11169-11186.

DOI: 10.1103/physrevb.54.11169

[16] J. P. Perdew, K. Burke and M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77(1996) 3865-3868.

DOI: 10.1103/physrevlett.77.3865

[17] G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave methods, Phys. Rev. B. 59(1999) 1758-1775.

DOI: 10.1103/physrevb.59.1758

[18] M. Sabisch, P. Krüger and J. Pollmann, Ab initio calculations of structural and electronic properties of 6H-SiC(0001) surfaces, Phys. Rev. B. 55(16) (1997) 10561-10570.

DOI: 10.1103/physrevb.55.10561

[19] F. Bernardini, A. Mattoni and L. Colombo, Energetics of native point defects in cubic silicon carbide, Eur. Phys. J. B. 38(3) (2004) 437-444.

DOI: 10.1140/epjb/e2004-00137-6

[20] L. Ji, C. Tang, L. Z. Sun and J. X. Zhong, Nucleation effect of Sia of 6H-SiC-(0001)-(Ö3xÖ3) R30° surface: First-principles study, Physica B. 405(17) (2010) 3576-3580.

DOI: 10.1016/j.physb.2010.05.043

[21] J. Olander and K. Larsson, Influence of adsorbed species on the reconstruction of 4H-SiC(0001) surfaces, J. Phys. Chem. B. 105(32) (2001) 7619-7623.

DOI: 10.1021/jp010499z