High Defect Tolerance in Lead Halide Perovskite CsPbBr3

被引:1076
作者
Kang, Jun [1 ]
Wang, Lin-Wang [1 ]
机构
[1] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA
关键词
LIGAND-MEDIATED SYNTHESIS; LIGHT; NANOCRYSTALS; PHOTODETECTORS; SEMICONDUCTORS; CSPBX3;
D O I
10.1021/acs.jpclett.6b02800
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:489 / 493
页数:5
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