1ST-PRINCIPLES STUDY OF HE IN SI

[摘要] We have performed first-principles calculations for He atoms in a Si lattice. From dynamic total-energy minimization we obtain the relaxations of the Si atoms around the impurity and the corresponding total energies. The calculated heat of solution and the diffusion constant of He in Si are in good agreement with experiment. There is a net attraction between two tetrahedral He interstitials, leading to a binding energy of 0.08 eV for He atoms at neighboring interstices. On the other hand, Si vacancies are found not to trap He atoms. The consequences of these results to He-bubble nucleation and growth axe discussed.

[关键词] THERMAL-DESORPTION SPECTROMETRY;IMPLANTED INERT-GASES;MOLECULAR-DYNAMICS;CHEMICAL-BINDING;SILICON;HELIUM;PSEUDOPOTENTIALS;SYSTEMS;METALS;MODEL