期刊
APPLIED PHYSICS LETTERS
卷 119, 期 12, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0065849
关键词
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资金
- National Natural Science Foundation of China [12174060, 91833302]
- Shanghai Academic/Technology Research Leader [19XD1421300]
- Program for Professor of Special Appointment (Eastern Scholar) [TP2019019]
- Science Challenge Project [TZ2018004]
First-principles calculations show significant knock-on atomic displacement damage in the organic-inorganic hybrid perovskite CH3NH3PbI3, with displacement of H, C, N, and I atoms dependent on incident energy. High-energy irradiation can cause simultaneous loss of CH3NH3 and I due to knock-on displacements, which may impact experimental conclusions.
Radiation damage mechanism of organic-inorganic hybrid perovskites under electron beam irradiation is currently under controversy. First-principles calculations of threshold energies show that the knock-on atomic displacement damage in CH3NH3PbI3 is significant and highly energy-dependent, i.e., for the incident energy below 2.3 keV, knock-on damage is negligible; when the incident energy increases to 2.3, 26.4, 70.4, and 249.4 keV, H, C, N, and I displacements start, respectively; however, Pb does not displace even for 1 MeV incident energy. This finding explains the observation that 5 keV or higher-energy irradiation causes obvious changes in cathodoluminescence spectra while 2 keV causes only small changes. For the 300 keV high energy irradiation used in recent experiments, our results show that the H, C, N, and I knock-on displacements can cause the loss of CH3NH3 and I simultaneously, so the knock-on damage should play an important role in these experiments. The electron diffraction characterization cannot distinguish the CH3NH3 and I loss, so it might give confusing conclusions about damage processes. These results change our fundamental understandings on the radiation-damage mechanisms of CH3NH3PbI3-related perovskites, laying the foundation for the transmission-electron-microscopy characterization of their microscopic structures.
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