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First-Principles Study of Vacancy-Assisted as Diffusion in Silicon

Published online by Cambridge University Press:  10 February 2011

Jianjun Xie and
S.P. Chen
Jianjun Xie
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
S.P. Chen
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
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Abstract

A set of interaction potentials for vacancy-assisted As diffusion in silicon have been provided via first-principles pseudo-potential calculations. Some important reactions such as As+V ⇌ AsV, AsV + As ⇌ As2V, AsV + V ⇌ V2, as well as V + V ⇌ V2 are considered. The results demonstrate that the existence of another As atom greatly reduces the migration barrier of vacancy moving between the two As atoms and speeds up the diffusion of As. The AsV pair can attract another nearby vacancy. The binding force mainly comes from the binding between two vacancies, rather than from the AsV pair. The obtained potential energy diagrams provide input information for atomistic diffusion simulations.

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