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Ab-Initio Pseudopotential Calculations of Boron Diffusion in Silicon

Published online by Cambridge University Press:  10 February 2011

W. Windl ,
M. M. Bunea ,
R. Stumpf ,
S. T. Dunham  and
M. P. Masquelier
W. Windl
Affiliation:
Computational Materials Group, Motorola, Inc., M.S. B285, Los Alamos, NM 87545
M. M. Bunea
Affiliation:
Department of Physics, Boston University, Boston, MA
R. Stumpf
Affiliation:
Computational Materials Group, Motorola, Inc., M.S. B285, Los Alamos, NM 87545
S. T. Dunham
Affiliation:
Departmnent of Computer and Electrical Engineering, Boston University, Boston, MA
M. P. Masquelier
Affiliation:
Computational Materials Group, Motorola, Inc., M.S. B285, Los Alamos, NM 87545
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Abstract

In this work we investigate boron diffusion as a function of the Fermi-level position in crystalline silicon using ab-initio calculations and the nudged elastic band method to optimize diffusion paths. Based on our results, a new mechanism for B diffusion mediated by Si self-interstitials is proposed. We find a two-step diffusion process for all Fermi-level positions, which suggests a kick-out with a directly following kick-in process without extensive B diffusion on interstitial sites in-between. Our activation energy of 3.47 – 3.75 eV and diffusion-length exponent of -0.55 to -0.18 eV are in excellent agreement with experiment.

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References

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