Semiempirical calculation of deep levels: divacancy in Si

Abstract

A study of the electronic levels associated with the divacancy in silicon is reported. The extended Huckel theory is shown to reproduce the band structure of silicon. The electronic levels of the divacancy are calculated by considering a periodic array of large unit cells each containing 62 atoms; a 64 atom perfect cell with two atoms removed to form the divacancy. The results are found to be in qualitative agreement with the results of EPR and infrared absorption measurements.