Native point defects in ZnS: First-principles studies based on LDA, LDA + U and an extrapolation scheme

First-principles calculations based on LDA, LDA + U and an extrapolation scheme are performed to study the native point defects in zincblende ZnS, and the three methods give similar results. Zinc vacancies in the 2− charge state have extremely low formation energy at the conduction band minimum (CBM), thus they will heavily compensate the n-type doping of ZnS. In Zn-rich conditions, sulfur antisites and zinc interstitials in the zinc cage sites are compensating centers in p-type ZnS. Sulfur vacancies and sulfur intersitials in the zinc cage sites are negative-U centers. We compare our results with previous reports and obtain some new findings.