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Numerical Computations of Metastable III-V Semiconductor Compounds' Surface Energy

Natalia I. Podolska 1,2,3,  Maria A. Timofeeva 2,  Nickolay V. Sibirev 2,4,  Alexander I. Zhmakin 1,3,  Maxim Nazarenko 2,  Vladimir G. Dubrovskii 1,2

1. Ioffe Physico-Technical Institute, RAS, Saint-Petersburg, Russian Federation
2. St Petersburg Academic University, Hlopina 8/3, Saint-Petersburg 194021, Russian Federation
3. Saint-Petersburg Branch of the Joint Supercomputer Center, RAS (SPBSCC), 26 Politeknicheskaya str., Saint-Petersburg 194021, Russian Federation
4. Saint-Petersburg State University, Saint-Petersburg, Russian Federation

Abstract

The zinc-blende lattice structure is the stable one of all bulk III-V semiconductor compounds except the group III-nitrides. However, nanowires (NW) of these materials grow having the metastable hexagonal lattice structure (wurzite, 4H polytype etc.) if their radius is smaller than the critical value [1]. The existence of the critical radius is commonly explained by the concurrence of the bulk and surface contributions to the NW formation energy [2]. To compute its value, the surface energy of the lateral NW facets in both stable and metastable phases should be known; note that this information is also relevant to the growth of quantum dots, nanoneedles, nanoislands. Experimental data on the surface energy in the metastable phases are absent.

The paper presents results of the computation of the surface energy of different facets of III-V compounds (GaAs, AlP, InSb and others) for both zinc blende and wurzite lattice. The results are compared to the known data for stable lattices on nitrides (wurzite), arsenides, antimonides and phosphides (sphalerite). The dependence of the surface energy on the NW size is obtained as functions of NW size and some other parameters of growth conditions. The effect of the catalyzer drop on the NW lattice structure is analyzed.

The paper presents results of the computation of the surface energy of different facets of III-V compounds (GaAs, AlP, InSb and others) for both zinc blende and wurzite lattice. The results are compared to the known data for stable lattices on nitrides (wurzite), arsenides, antimonides and phosphides (sphalerite). The dependence of the surface energy on the NW size is obtained as functions of NW size and some other parameters of growth conditions. The effect of the catalyzer drop on the NW lattice structure is analyzed.

Acknowledgements:

This study was supported by the Russian Foundation for Basic Research, the Presidium of the Russian Academy of Sciences, the Presidium of the St. Petersburg Scientific Center of the Russian Academy of Sciences, and the Federal Agency for Science and Innovation.

References:

[1] N.V.Sibirev, M.A.Timofeeva, A.D.Bol'shakov, M.V.Nazarenko, and V.G.Dubrovskii, Physics of the Solid State  52, 1531-1538 (2010).

[2] V.G. Dubrovskii, N.V. Sibirev, Phys.Rev.B 77, 035414 (2008).

 

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Presentation: Poster at 17th International Conference on Crystal Growth and Epitaxy - ICCGE-17, General Session 8, by Natalia I. Podolska
See On-line Journal of 17th International Conference on Crystal Growth and Epitaxy - ICCGE-17

Submitted: 2013-04-15 23:30
Revised:   2013-04-16 02:10