High Defect Tolerance in Lead Halide Perovskite CsPbBr3

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• 作者：Jun KangLin-Wang Wang
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2017
• 出版时间：January 19, 2017
• 年：2017
• 卷：8
• 期：2
• 页码：489-493
• 全文大小：388K
• ISSN：1948-7185

文摘

The formation energies and charge-transition levels of intrinsic point defects in lead halide perovskite CsPbBr₃ are studied from first-principles calculations. It is shown that the formation energy of dominant defect under Br-rich growth condition is much lower than that under moderate or Br-poor conditions. Thus avoiding the Br-rich condition can help to reduce the defect concentration. Interestingly, CsPbBr₃ is found to be highly defect-tolerant in terms of its electronic structure. Most of the intrinsic defects induce shallow transition levels. Only a few defects with high formation energies can create deep transition levels. Therefore, CsPbBr₃ can maintain its good electronic quality despite the presence of defects. Such defect tolerance feature can be attributed to the lacking of bonding–antibonding interaction between the conduction bands and valence bands.