First-Principles Study on Electronic Structure of 15R-SiC Polytypes

Abstract:

To study the geometrical and electronic structure of 15R-SiC polytypes, the lattice parameter, band structure, density of states (DOS) and charge density of 15R-SiC are calculated by using density functional theory based on the plane wave pseudopotential approach, and electronic structure and ground properties of 15R-SiC are investigated by the calculated band structure and DOS, the results show that 15R-SiC is an indirect band gap semiconductor, with calculated indirect band gap width being 2.16 eV and band gap dependent on Si 3p and C 2p states. While charge density results show that Si-C bond is a hybrid bond semiconductor strong in covalent bond and weak in ionicity, characterized by intense sp³ hybrid characteristics, which is in accordance with the experimental results. The above mentioned results are considered as theoretical reference for design and application of SiC polytype materials.

• Periodical: Advanced Materials Research (Volumes 971-973)
• Pages: 77-80
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.971-973.77
• Online since: June 2014
• Authors: Fu Chun Zhang*, Ying Gao, Hong Wei Cui, Xing Xiang Ruan, Wei Hu Zhang
• Keywords: 15R-SiC, Electronic Structure, First-Principle, Property

References

[1] Landolt-Börnstein, Numerical and Functional Relationships in Science and Technology, edited by K.H. Hellwege, Spring-Verlag, Berlin, (1982).

[2] Y.P. Xiang, K. Peter, P. Johannes: Phys. Rev. B Vol. 72 (2005), p.245320.

[3] T.L. Daulton, T.J. Bernatowicz, R.S. Lewis, et al: Science, Vol. 296 (2002), p.1852.

[4] C.R. Eddy and Jr.D.K. Gaskill: Science, Vol. 324 (2009), p.1398.

[5] S.Y. Zhang, H.Y. Li, L. Li, et al: App. Phys. Lett. Vol. 91 (2007), p.251905.

[6] C.L. Guo and C.L. Kuo: Sci. Bull. Vol. 41 (1996), p.1666.

[7] A. Fissel: Physics Reports Vol. 149 (2003), p.379.

[8] H. Matsunami: Microelectron Eng. Vol. 83 (2006), p.2.

[9] P.N. First, W.A. deHeer, T. Seyller, et al: Mrs. Bull. Vol. 35 (2010), p.296.

[10] G. Dhanaraj, M. Dudley, Y. Chen, et al: Journal of Crystal Growth Vol. 287 (2006), p.344.

[11] T. Matsumoto, J. Takahashi and T. Tamaki: Appl. Phys. Lett. Vol. 64 (1994), pp.226-229.

[12] J.Y. Fan, X.L. Wu and F. Kong: Appl. Phys. Lett. Vol. 86 (2005), p.171903.

[13] J.Y. Fan, X.L. Wu and H.X. Li: Appl. Phys. Lett. Vol. 88 (2006), p.041909.

[14] J.J. Niu, J.N. Wang and N.S. Xu: Solid State Sciences Vol. 10 (2008), p.618.

[15] H. Matsunami: Micro. electron. Eng. Vol. 83 (2006), p.2.

[16] J.A. Cooper, A.K. Agarwal, K. Haraet et al: IEEE. Trans. Electron Devices Vol. 46 (1999), p.442.

[17] R. Schorner and P. Friedrichs: IEEE Electronic Device Letters Vol. 20 (1999), p.241–244.

[18] G. Kresse and J. Furthmüller: Phys. Rev. B Vol. 54 (1996), p.11169.

[19] Y.M. Tairov and V.F. Tsvetkov, Progress in controlling the growth of polytypic crystals, Pergamon Press, Oxford, New York Vol. 7 (1983), p.111.