Investigation of helium interstitials aggregation in silicon: Why bubbles formation by a self-trapping mechanism does not work

Abstract

First-principles calculations of the aggregation of helium interstitials in silicon have been performed to determine whether the first steps of helium-filled bubbles formation could occur by a self-trapping mechanism. These simulations show that the interaction between helium interstitials is repulsive, of low magnitude, and that this effect will saturate for a large number of interstitials. Considering the relaxation of the computational cell only leads to a small reduction of the binding energy. These results imply that the aggregation of interstitial helium atoms is highly unlikely in silicon, which allowed us to conclude that a self-trapping mechanism can not occur, and that an initial amount of vacancies is required for helium-filled bubbles formation.