期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 20, 期 10, 页码 6800-6804出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp00280k
关键词
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资金
- National Basic Research Program of China [2014CB921402]
- Science Challenge Project [TZ2018004]
- National Natural Science Foundation of China [21673017, U1530401]
- Beijing Computational Science Research Center (CSRC) [TH2-JK]
- Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund [U1501501]
As an alternative to methylammonium lead triiodide (MAPbI(3)), formamidinium lead triiodide (FAPbI(3)) perovskites have recently attracted significant attention because of their higher stability and smaller band gaps. Here, based on first-principles calculations, we investigate systematically the intrinsic defects in FAPbI(3). While methylammonium (MA)-related defects MA(I) and I-MA in MAPbI(3) have high formation energies, we found that formamidinium (FA)-related defects V-FA, FA I and I-FA in FAPbI(3) have much lower formation energies. Antisites FA(I) and I-FA create deep levels in the band gap, and they can act as recombination centers and result in reduced carrier lifetimes and low open circuit voltages in FAPbI(3)-based photovoltaic devices. We further demonstrate that through cation mixing of MA and FA in perovskites the formation of these defects can be substantially suppressed.
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