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Molecular dynamics simulations of gold-catalyzed growth of silicon bulk crystals and nanowires

Published online by Cambridge University Press:  16 June 2011

Seunghwa Ryu  and
Wei Cai
Seunghwa Ryu*
Affiliation:
Department of Physics, Stanford University, Stanford, California 94305
Wei Cai
Affiliation:
Department of Mechanical Engineering, Stanford University, Stanford, California 94305
*
a)Address all correspondence to this author. e-mail: shryu@stanford.edu
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Abstract

The growth kinetics of Si bulk crystals and nanowires (NWs) in contact with Au–Si liquids is studied by molecular dynamics simulations using an empirical potential fitted to the Au–Si binary phase diagram. The growth speed v is predicted as a function of Si concentration xSi in the Au–Si liquid at temperature T = 1100 K and as a function of T at xSi = 75%. For both bulk crystals and NWs, the {111} surface grows by the nucleation and expansion of a single two-dimensional island at small supersaturations, whereas the {110} surface grows simultaneously at multiple sites. The top surfaces of the NWs are found to be curved near the edges. The difference in the growth velocity between NWs and bulk crystals can be explained by the shift of the liquidus curve for NWs. For both bulk crystals and NWs, the growth speed diminishes in the low temperature limit because of reduced diffusivity.

Keywords

Nucleation and growthSimulationNanostructure
Type
Articles
Information
Journal of Materials Research , Volume 26 , Issue 17: Focus Issue: Nanowires: Fundamentals and Applications , 14 September 2011 , pp. 2199 - 2206
Copyright
Copyright © Materials Research Society 2011

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References

REFERENCES

1.Lieber, C.M. and Wang, Z.L.: Functional nanowires. MRS Bull. 32, 99 (2007).Google Scholar
2.Wong, H.S.P.: Beyond the conventional transistor. IBM J. Res. Dev. 46, 133 (2002).Google Scholar
3.Schmidt, V., Wittemann, J.V., Senz, S., and Gosele, U.: Silicon nanowires: A review on aspects of their growth and their electrical properties. Adv. Mater. 21, 2681 (2009).Google Scholar
4.Dubrovskii, V.G. and Sibirev, N.V.: Growth thermodynamics of nanowires and its application to polytypism of zinc blende III-V nanowires. Phys. Rev. B 77, 035414 (2008).Google Scholar
5.Adhikari, H., McIntyre, P.C., Marshall, A.F., and Chidsey, C.E.D.: Conditions for subeutectic growth of Ge nanowires by the vapor-liquid-solid mechanism. J. Appl. Phys. 102, 094311 (2007).Google Scholar
6.Roper, S.M., Davis, S.H., Norris, S.A., Golovin, A.A., Voorhees, P.W., and Weis, M.: Steady growth of nanowires via the vapor-liquid-solid method. J. Appl. Phys. 102, 034304 (2007).Google Scholar
7.Schmidt, V., Senz, S., and Gosele, U.: Diameter dependence of the growth velocity of silicon nanowires synthesized via the vapor-liquid-solid mechanism. Phys. Rev. B 75, 045335 (2008).Google Scholar
8.Schwalbach, E.J. and Voorhees, P.W.: Phase equilibrium and nucleation in VLS-grown nanowires. Nano Lett. 8, 3739 (2008).Google Scholar
9.Schmidt, V., Senz, S., and Gösele, U.: Diameter-dependent growth direction of epitaxial silicon nanowires. Nano Lett. 5, 931 (2005).Google Scholar
10.Irrera, A., Pecora, E.F., and Priolo, F.: Control of growth mechanisms and orientation in epitaxial Si nanowires grown by electron beam evaporation. Nanotechnology 20, 136601 (2009).Google Scholar
11.Adhikari, H.: Ph.D. Thesis: Growth and Passivation of Germanium Nanowires, Stanford University (2008).Google Scholar
12.Madras, P., Dailey, E., and Drucker, J.: Kinetically induced kinking of vapor−liquid−solid grown epitaxial Si nanowires. Nano Lett. 9, 3826 (2009).Google Scholar
13.Marshall, A.F., Goldthorpe, I.A., Adhikari, H., Koto, M., Wang, Y., Fu, L., Olsson, E., and McIntyre, P.C.: Hexagonal close-packed structure of Au nanocatalysts solidified after Ge nanowire vapor-liquid-solid growth. Nano Lett. (2011, in press).Google Scholar
14.Kuo, C.L. and Clansy, P.: MEAM molecular dynamics study of a gold thin film on a silicon substrate. Surf. Sci. 551, 39 (2004).Google Scholar
15.Dongare, M., Neurock, M., and Zhigilei, L.V.: Angular-dependent embedded atom method potential for atomistic simulations of metal-covalent systems. Phys. Rev. B 80, 184106 (2009).Google Scholar
16.Haxhimali, T., Buta, D., Asta, M., Voorhees, P. W., and Hoyt, J. J.: Size-dependent nucleation kinetics at nonplanar nanowire growth interfaces. Phys. Rev. E 80, 050601(R) (2009).Google Scholar
17.Ryu, S. and Cai, W.: A gold–silicon potential fitted to the binary phase diagram. J. Phys. Condens. Matter 22, 055401 (2010).Google Scholar
18.Allen, R.J., Warren, P.B., and ten Wolde, P.R.: Sampling rare switching events in biochemical networks. Phys. Rev. Lett. 94, 018104 (2005).Google Scholar
19.Auer, S. and Frenkel, D.: Quantitative prediction of crystal-nucleation rates for spherical colloids: A computational approach. Annu. Rev. Phys. Chem. 55, 333 (2004).Google Scholar
20.Irrera, A., Pecora, E.F., and Priolo, F.: Control of growth mechanisms and orientation in epitaxial Si nanowire grown by electron beam evaporation. Nanotechnology 20, 135601 (2009).Google Scholar
21.Adhikari, H., Marshall, A.H., Goldthorpe, I.A., Chidsey, C.E., and McIntyre, P.C.: Metastability of Au-Ge liquid nanocatalysts: Ge vapor-liquid-solid nanowire growth far below the bulk eutectic temperature. ACS Nano 1, 415 (2007).Google Scholar
22.Baskes, M.I.: Modified embedded-atom potentials for cubic materials and impurities. Phys. Rev. B 46, 2727 (1992).Google Scholar
23.Li, J.: AtomEye: An efficient atomistic configuration viewer. Modell. Simul. Mater. Sci. Eng. 11, 173 (2003).Google Scholar
24.Lowe, C.P.: An alternative approach to dissipative particle dynamics. Europhys. Lett. 47, 145 (1999).Google Scholar
25.Ghiringhelli, L., Valeriani, C., Meijer, E., and Frenkel, D.: Local structure of liquid carbon controls diamond nucleation. Phys. Rev. Lett. 99, 055702 (2007).Google Scholar
26.Markov, I. V.: Crystal Growth for Beginners: Fundamentals of Nucleation, Crystal Growth, and Epitaxy, 2nd ed. (World Scientific, Singapore, 2004).Google Scholar
27.Schwarz, K.W. and Tersoff, J.: From droplets to nanowires: Dynamics of vapor-liquid-solid growth. Phys. Rev. Lett. 102, 206102 (2009).Google Scholar