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Computational simulation of threshold displacement energies of GaAs

Published online by Cambridge University Press:  14 February 2017

Nanjun Chen ,
Sean Gray ,
Efrain Hernandez-Rivera ,
Danhong Huang ,
Paul D. LeVan  and
Fei Gao
Nanjun Chen
Affiliation:
Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, MI 48109, USA
Sean Gray
Affiliation:
Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, MI 48109, USA
Efrain Hernandez-Rivera
Affiliation:
Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, MI 48109, USA; and WMRD, US Army Research Laboratory, APG, MD 21005, USA
Danhong Huang
Affiliation:
US Air Force Research Laboratory, Space Vehicles Directorate, Kirtland Air Force Base, NM 87117, USA
Paul D. LeVan
Affiliation:
US Air Force Research Laboratory, Space Vehicles Directorate, Kirtland Air Force Base, NM 87117, USA
Fei Gao*
Affiliation:
Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, MI 48109, USA
*
a) Address all correspondence to this author. e-mail: gaofeium@umich.edu
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Abstract

Classical molecular dynamics (MD), along with a bond-order potential for GaAs, has been used to study threshold displacement energies (E d) of Ga and As recoils. Considering the crystallographic symmetry of GaAs, recoil events are confined in four unit stereographic triangles. To investigate the displacement energy’s dependence on crystallographic orientation, more than 3600 recoil events were simulated to uniformly sample values of E d. Various defect configurations produced at these low energy recoils and the separation distances of Frenkel pairs were quantified and outlined. For both Ga and As, the minimum, $E_{\rm{d}}^{{\rm{min}}}$ , is found to be 8 eV, but the maxima, $E_{\rm{d}}^{{\rm{max}}}$ , are 22 and 28 eV for Ga and As, respectively. The distribution of E d within unit stereographic triangles indicates that E d shows a weak dependence on the recoil directions, in contrast to other semiconductors. The average threshold displacement energy is 13 ± 1 eV, which is in excellent agreement with available experiments.

Keywords

defectsradiation effectssimulation
Type
Articles
Information
Journal of Materials Research , Volume 32 , Issue 8 , 28 April 2017 , pp. 1555 - 1562
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Copyright
Copyright © Materials Research Society 2017 

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Footnotes

Contributing Editor: Susan B. Sinnott

References

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