Atomic geometry and electronic structure of defects in Zn3N2

Atomic geometry, electronic structure and formation energy of native defects in Zn3N2 films have been studied by means of density functional theory to interpret the different behaviors of defective Zn3N2. The effects of the vacancy and self-interstitial N on electronic and optical properties of zinc nitride were investigated, from which we conclude that N vacancy is responsible for n-type conduction character. Various defects may cause energy shift or gap change, which explains different optical band gap detected in Zn3N2 samples.