First Principle Study on the Electric Structure of β-FeSi 2 with Native Point Defects

Abstract

The projector-augmented plane wave potentials method under the density functional theory (DFT ) was used to calcu-late the electronic structure of perfect and native point defective β-FeSi2 crystal. The calculated band structure shows that the band gap of perfect crystal is about 0.74eV, which is a little smaller than the experimental of about 0.9eV. The density of states results predicts that β-FeSi2 with Fe vacancies behaves n-type, and that with Si vacancies will shows p-type, which is in accordant with the experimental results.