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

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• 作者：Ping Li^a ; ^{liping@ss.buaa.edu.cn} ; Shenghua Deng^b ; Li Zhang^a ; Guohong Liu^a ; Jiangying Yu^a
• 刊名：Chemical Physics Letters
• 出版年：2012
• 出版时间：2 April, 2012
• 年：2012
• 卷：531
• 期：Complete
• 页码：75-79
• 全文大小：638 K

文摘

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.