First-Principles Simulations of Frenkel Pair Formation and Annealing in Irradiated ß-SiC

Laurent Pizzagalli; Guillaume Lucas

doi:10.4028/www.scientific.net/SSP.131-133.247

Paper Titles

Multiplicity of Nitrogen Species in Silicon: The Impact on Vacancy Trapping
p.219

The Electrical and Optical Properties of Point and Extended Defects in Silicon Arising from Oxygen Precipitation
p.225

Fundamental Interactions of Fe in Silicon: First-Principles Theory
p.233

First Principles Calculations of the Formation Energy of the Neutral Vacancy in Germanium
p.241

First-Principles Simulations of Frenkel Pair Formation and Annealing in Irradiated ß-SiC
p.247

Primary Defects in n-Type Irradiated Germanium: A First-Principles Investigation
p.253

A Theoretical Study of Copper Contaminated Dislocations in Silicon
p.259

Theoretical Aspects on the Formation of the Tri-Interstitial Nitrogen Defect in Silicon
p.265

Effect of Hydrostatic Pressure on Self-Interstitial Diffusion in Si, Ge, Si<Ge> Crystals: Quantum-Chemical Simulations
p.271

HomeSolid State PhenomenaSolid State Phenomena Vols. 131-133First-Principles Simulations of Frenkel Pair...

First-Principles Simulations of Frenkel Pair Formation and Annealing in Irradiated ß-SiC

Abstract:

Using first principles molecular dynamics and Nudged Elastic Band calculations, we have investigated the effect of irradiation on cubic silicon carbide at the atomic scale, and in particular the formation of Frenkel pairs, and the crystal recovery after thermal treatment. Threshold displacement energies have been determined for C and Si sublattice, and the stability and structure of the formed Frenkel pairs are described. The activation energies for annealing these defects have then been computed and compared with experiments.

You might also be interested in these eBooks

Gettering and Defect Engineering in Semiconductor Technology XII

View Preview

Info:

Periodical:

Solid State Phenomena (Volumes 131-133)

Pages:

247-252

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.131-133.247

Citation:

Cite this paper

Online since:

October 2007

Authors:

Laurent Pizzagalli, Guillaume Lucas

Keywords:

First Principle Molecular Dynamics, Frenkel Pairs, Nudged Elastic Band , Silicon Carbide (SiC), Threshold Displacement Energy

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

Citation:

References

[1] W.J. Choyke and G. Pensl: Mater. Res. Soc. Bull. Vol. 22 (1997), p.22.

Google Scholar

[2] E. Wendler, A. Heft and W. Wesch: Nucl. Instrum. Methods Phys. Res. B Vol. 141 (1998), p.105.

Google Scholar

[3] W. Skorupa, V. Heera, Y. Pacaud and H. Weishart: Nucl. Instrum. Methods Phys. Res. B Vol. 120 (1996), p.114.

Google Scholar

[4] A. Hallén, M.S. Janson, A. Yu. Kuznetsov, D. Åberg, M.K. Linnarsson, B.G. Svensson, P.O. Persson, F.H.C. Carlsson, L. Storasta, J.P. Bergman, S.G. Sridhara and Y. Zhang: Nucl. Instrum. Methods Phys. Res. B Vol. 186 (2002), p.186.

DOI: 10.1016/s0168-583x(01)00880-1

Google Scholar

[5] R.M. Martin: Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, Cambridge 2004).

Google Scholar

[6] G. Henkelman, G. Johannesson and H. Jónsson, in: Theoretical Methods in Condensed Phase Chemistry, edited by S.D. Schwartz, volume 5 of Progress in Theoretical Chemistry and Physics, chapter, 10, Kluwer Academic Publishers (2000).

Google Scholar

[7] J. Tersoff: Phys. Rev. B Vol. 39 (1989), p.5566.

Google Scholar

[8] G. Lucas and L. Pizzagalli: Nucl. Instrum. Methods Phys. Res. B Vol. 229 (2005), p.359.

Google Scholar

[9] G. Lucas and L. Pizzagalli: Phys. Rev. B Vol. 72 (2005), p. R161202.

Google Scholar

[10] G. Lucas and L. Pizzagalli: Nucl. Instrum. Methods Phys. Res. B Vol. 255 (2007), p.124.

Google Scholar

[11] G. Lucas and L. Pizzagalli: J. Phys. Cond. Matter Vol. 19 (2007), p.086208.

Google Scholar

[12] W.J. Weber, W. Jiang and S. Thevuthasan: Nucl. Instrum. Methods Phys. Res. B Vol. 175 (2001), p.26.

Google Scholar

[13] A. Yu Kuznetsov, J. Wong-Leung, A. Hallén, C. Jagadish and B.G. Svensson, J. Appl. Phys. Vol. 94 (2003), p.7112.

Google Scholar

[14] R. D. Levine and R. B. Bernstein, Molecular Reaction Dynamics (Oxford University Press, New-York, 1974).

Google Scholar