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Comparative studies on total energetics of nonequivalent hexagonal polytypes for group IV semiconductors and group III nitrides

Published online by Cambridge University Press:  06 July 2012

Koji Moriguchi ,
Kazuhito Kamei ,
Kazuhiko Kusunoki ,
Nobuyoshi Yashiro  and
Nobuhiro Okada
Koji Moriguchi*
Affiliation:
Corporate Research and Development Laboratories, Sumitomo Metal Industries, Ltd., 1-8 Fusocho, Amagasaki, Hyogo 660-0891, Japan
Kazuhito Kamei
Affiliation:
Corporate Research and Development Laboratories, Sumitomo Metal Industries, Ltd., 1-8 Fusocho, Amagasaki, Hyogo 660-0891, Japan
Kazuhiko Kusunoki
Affiliation:
Corporate Research and Development Laboratories, Sumitomo Metal Industries, Ltd., 1-8 Fusocho, Amagasaki, Hyogo 660-0891, Japan
Nobuyoshi Yashiro
Affiliation:
Corporate Research and Development Laboratories, Sumitomo Metal Industries, Ltd., 1-8 Fusocho, Amagasaki, Hyogo 660-0891, Japan
Nobuhiro Okada
Affiliation:
Corporate Research and Development Laboratories, Sumitomo Metal Industries, Ltd., 1-8 Fusocho, Amagasaki, Hyogo 660-0891, Japan
*
a)Address all correspondence to this author. e-mail: moriguch-kuj@sumitomometals.co.jp
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Abstract

We report the results of the systematic investigation into correlations between energetics and hexagonal stacking configurations for carbon, silicon, SiC, BN, AlN, GaN, and InN polytypes with sp3-bonded networks. The atomistic geometry, energetics, and electronic structure for these compounds with up to the periodic stacking length of L = 8 have been carefully calculated based on the density functional theory within the generalized gradient approximation (GGA). Using the Axial Next-Nearest-Neighbor Ising model extracted from the GGA calculations, we have also studied the energetics for more than 6 million kinds of nonequivalent stacking polytypes with up to L = 30, whose configurations have been deduced by the efficient polytype generation algorithm [E. Estevez-Rams and J. Martinez-Mojicar, Acta Crystallogr., Sect. A: Found. Crystallogr. 64, 529 (2008)], and illustrated some trends of structural and energetic properties for these compounds.

Type
Articles
Information
Journal of Materials Research , Volume 28 , Issue 1: Focus Issue: Silicon Carbide – Materials, Processing and Devices , 14 January 2013 , pp. 7 - 16
Copyright
Copyright © Materials Research Society 2012

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References

REFERENCES

Estevez-Rams, E. and Martinez-Mojicar, J.: The symmetry of HK codes representing close-packed structures and the efficient generation of non-equivalent polytypes of a given length. Acta Crystallogr., Sect. A: Found. Crystallogr. 64, 529 (2008).CrossRefGoogle ScholarPubMed
Bernstein, N., Gotsis, H.J., Papaconstantopoulos, D.A., and Mehl, M.J.: Tight-binding calculations of the band structure and total energies of the various polytypes of silicon carbide. Phys. Rev. B 71, 075203 (2005).CrossRefGoogle Scholar
Raffy, C., Furthmüller, J., and Bechstedt, F.: Properties of hexagonal polytypes of group-IV elements from first-principles calculations. Phys. Rev. B 66, 075201 (2002).CrossRefGoogle Scholar
Kobayashi, K. and Komatsu, S.: First-principles study of BN, SiC, and AlN polytypes. J. Phys. Soc. Jpn. 77, 084703 (2008).CrossRefGoogle Scholar
Park, C.H., Cheong, B-H., Lee, K-H., and Chang, K.J.: Structural and electronic properties of cubic, 2H, 4H, and 6H SiC. Phys. Rev. B 49, 4485 (1994).CrossRefGoogle Scholar
Limpijumnong, S. and Lambrecht, W.R.L.: Total energy differences between SiC polytypes revisited, Phys. Rev. B 57, 12017 (1998).CrossRefGoogle Scholar
Xue, X.Y., Zhang, R.Q., and Zhang, X.H.: Structural and electronic properties of 9R diamond polytype. Solid State Commun. 136, 41 (2005).CrossRefGoogle Scholar
Käckell, P., Wenzien, B., and Bechstedt, F.: Influence of atomic relaxations on the structural properties of SiC polytypes from ab initio calculations. Phys. Rev. B 50, 17037 (1994).CrossRefGoogle ScholarPubMed
Rutter, M.J. and Heine, V.: Energetics of stacking boundaries on the {0001} surfaces of silicon carbide. J. Phys. Condens. Matter 9, 8213 (1997).CrossRefGoogle Scholar
Jepps, N.W. and Page, T.F.: Polytypic transformations in silicon carbide. Prog. Cryst. Growth Charact. Mater. 7, 259 (1983).CrossRefGoogle Scholar
Jagodzinski, H.: Polytypism in SiC crystals. Acta Crystallogr. 7, 300 (1954).CrossRefGoogle Scholar
Yeh, C-Y., Lu, Z.W., Froyen, S., and Zunger, A.: Zinc-blende-wurtzite polytypism in semiconductors. Phys. Rev. B 46, 10086 (1992).CrossRefGoogle ScholarPubMed
Wright, A.F.: Basal-plane stacking faults and polymorphism in AlN, GaN, and InN. J. Appl. Phys. 82, 5259 (1997).CrossRefGoogle Scholar
Sebastian, M.T. and Krishna, P.: Random, Non-Random and Periodic Faulting in Crystals (Gordon and Breach, Amsterdam, Netherlands, 1994).Google Scholar
Clark, S., Segall, M., Pickard, P., Hasnip, P., Probert, M., Refson, K., and Payne, M.: First principles methods using CASTEP. Z. Kristallogr. 220, 567 (2005). The CASTEP code is available from Accelrys Inc.CrossRefGoogle Scholar
Vanderbilt, D.: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892 (1990).CrossRefGoogle Scholar
Perdew, J.P., Burke, K., and Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).CrossRefGoogle ScholarPubMed
Monkhorst, H.J. and Pack, J.D.: Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188 (1976).CrossRefGoogle Scholar
Bauer, A., Kräußlich, J., Dressler, L., Kuschnerus, P., Wolf, J., Goetz, K., and Käckell, P.: High-precision determination of atomic positions in crystals: The case of 6H- and 4H-SiC. Phys. Rev. B 57, 2647 (1998).CrossRefGoogle Scholar
Lambrecht, W.R.L., Limpijumnong, S., Rashkeev, S.N., and Segall, B.: Electronic band structure of SiC polytypes: A discussion of theory and experiment. Phys. Status Solidi B 202, 5 (1997).3.0.CO;2-L>CrossRefGoogle Scholar
Cheng, C., Needs, R.J., and Heine, V.: Inter-layer interactions and the origin of SiC polytypes. J. Phys. C: Solid State Phys. 21, 1049 (1988).CrossRefGoogle Scholar
Cheng, C., Heine, V., and Jones, I.L.: Silicon carbide polytypes are equilibrium structures. J. Phys. Condens. Matter 2, 5097 (1990).CrossRefGoogle Scholar
Heine, V., Cheng, C., and Needs, R.J.: The preference of silicon carbide for growth in the metastable cubic form. J. Am. Ceram. Soc. 74, 2630 (1991).CrossRefGoogle Scholar
Zoroddu, A., Bernardini, F., Ruggerone, P., and Fiorentini, V.: First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local and gradient-corrected density-functional theory. Phys. Rev. B 64, 045208 (2001).CrossRefGoogle Scholar
Karch, K. and Bechstedt, F.: Ab initio lattice dynamics of BN and AlN: Covalent versus ionic forces. Phys. Rev. B 56, 7404 (1997).CrossRefGoogle Scholar