Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 2, Pages 1345-1350Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b10045
Keywords
-
Funding
- National Key Research and Development Program of China [2016YFB0700700]
- National Natural Science Foundation of China [51602211, 11674237, 61366007]
- Natural Science Foundation of Jiangsu Province of China [BK20160299]
- Program of high-end scientific and technological talents in Yunnan Province [2013HA019]
- Program for Excellent Young Talents in Yunnan University
Ask authors/readers for more resources
Cesium lead iodide (CsPbI3) has recently emerged as a promising solar photovoltaic absorber. However, the cubic perovskite (alpha-phase) remains stable only at high temperature and reverts to a photoinactive nonperovskite (gamma-phase) CsPbI3 at room temperature. In this work, the formation energies and transition energy levels of intrinsic point defects in gamma- (more stable than alpha-phase) and delta-phases have been studied systematically by first-principles calculations. It is found that CsPbI3 exhibits a unipolar self-doping behavior (p-type conductivity), which is in contrast to CH3NH3PbI3. Most of the intrinsic defects induce deeper transition energy levels in delta-phase than in y-phase. This is due to the small Pb-I-Pb bond angles in delta-phase that results in the weak antibonding character of valence band maximum (VBM). However, the strong antibonding character of VBM plays a critical role in keeping defect tolerance in semiconductors. Therefore, these results indicate the importance of the large metal halide metal bond angle for the performance of perovskite solar cells.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available