Electronic Structure of Structural Defects in Sulfur

Abstract

The electronic structure of the structural defects in sulfur is investigated on the self-consistent numerical-basis-set LCAO method. The ground states of the isolated one-fold and three-fold coordinated defects are shown to be always neutral, and it is also shown that the isolated one-fold coordinated defect is more stable than the three-fold coordinated one, in contrast to the customary qualitative model for these defects. Furthermore, the characteristic defect states are found to appear in the band gap. Based on these results, the electronic state of the complex defect is also discussed briefly.