Electronic Structure of the Single Vacancy in Silicon

Abstract

A technique based on the use of Wannier functions is employed to investigate the electronic structure of the isolated neutral vacancy in silicon. The change in crystal potential produced by the defect is represented as the negative of an atomic pseudopotential. Scattering phase shifts are calculated for states within the valence band. These phase shifts are used to estimate one major contribution to the formation energy of the vacancy; the change in the total one-electron energy, which can be expressed as an integral of the phase shifts over the occupied states. This quantity is computed and found to be equal to 23 eV.