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

► First-principles studies based on LDA, LDA + U and an extrapolation scheme are performed to study the native point defects in ZnS. ► Zinc vacancies are strong compensating centers in n-type materials, making it difficult to obtain ideal n-type ZnS. ► Sulfur antisites and zinc interstitials in the zinc cage sites are compensating centers in p-type ZnS in Zn-rich conditions. ► Sulfur vacancies and sulfur interstitials at the zinc octahedral sites are negative-U centers.