Atomic-scale imaging of CH3NH3PbI3 structure and its decomposition pathway

Shulin Chen, Changwei Wu, Bo Han, Zhetong Liu, Zhou Mi, Weizhong Hao, Jinjin Zhao (), Xiao Wang (), Qing Zhang, Kaihui Liu, Junlei Qi, Jian Cao, Jicai Feng, Dapeng Yu, Jiangyu Li () and Peng Gao ()
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Shulin Chen: Peking University
Changwei Wu: Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences
Bo Han: Peking University
Zhetong Liu: Peking University
Zhou Mi: Shijiazhuang Tiedao University
Weizhong Hao: Shijiazhuang Tiedao University
Jinjin Zhao: Shijiazhuang Tiedao University
Xiao Wang: Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences
Qing Zhang: Peking University
Kaihui Liu: Peking University
Junlei Qi: Harbin Institute of Technology
Jian Cao: Harbin Institute of Technology
Jicai Feng: Harbin Institute of Technology
Dapeng Yu: South University of Science and Technology
Jiangyu Li: Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences
Peng Gao: Peking University

Nature Communications, 2021, vol. 12, issue 1, 1-7

Abstract: Abstract Understanding the atomic structure and structural instability of organic-inorganic hybrid perovskites is the key to appreciate their remarkable photoelectric properties and understand failure mechanism. Here, using low-dose imaging technique by direct-detection electron-counting camera in a transmission electron microscope, we investigate the atomic structure and decomposition pathway of CH3NH3PbI3 (MAPbI3) at the atomic scale. We successfully image the atomic structure of perovskite in real space under ultra-low electron dose condition, and observe a two-step decomposition process, i.e., initial loss of MA+ followed by the collapse of perovskite structure into 6H-PbI2 with their critical threshold doses also determined. Interestingly, an intermediate phase (MA0.5PbI3) with locally ordered vacancies can robustly exist before perovskite collapses, enlightening strategies for prevention and recovery of perovskite structure during the degradation. Associated with the structure evolution, the bandgap gradually increases from ~1.6 eV to ~2.1 eV. In addition, it is found that C-N bonds can be readily destroyed under irradiation, releasing NH3 and HI and leaving hydrocarbons. These findings enhance our understanding of the photoelectric properties and failure mechanism of MAPbI3, providing potential strategies into material optimization.

Date: 2021
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DOI: 10.1038/s41467-021-25832-9

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