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Chin. Phys. B, 2022, Vol. 31(4): 046401    DOI: 10.1088/1674-1056/ac3987

Insights into the adsorption of water and oxygen on the cubic CsPbBr3 surfaces: A first-principles study

Xin Zhang(张鑫)1,2, Ruge Quhe(屈贺如歌)1,†, and Ming Lei(雷鸣)1,‡
1 State Key Laboratory of Information Photonics and Optical Communications and School of Science, Beijing University of Posts and Telecommunications, Beijing 100876, China;
2 College of Aeronautical Engineering, Binzhou University, Binzhou 256603, China
Abstract  The degradation mechanism of the all-inorganic perovskite solar cells in the ambient environment remains unclear. In this paper, water and oxygen molecule adsorptions on the all-inorganic perovskite (CsPbBr3) surface are studied by density-functional theory calculations. In terms of the adsorption energy, the water molecules are more susceptible than the oxygen molecules to be adsorbed on the CsPbBr3 surface. The water molecules can be adsorbed on both the CsBr- and PbBr-terminated surfaces, but the oxygen molecules tend to be selectively adsorbed on the CsBr-terminated surface instead of the PbBr-terminated one due to the significant adsorption energy difference. While the adsorbed water molecules only contribute deep states, the oxygen molecules introduce interfacial states inside the bandgap of the perovskite, which would significantly impact the chemical and transport properties of the perovskite. Therefore, special attention should be paid to reduce the oxygen concentration in the environment during the device fabrication process so as to improve the stability and performance of the CsPbBr3-based devices.
Keywords:  all-inorganic perovskite      structural and electronic properties      molecule adsorption      density functional theory  
Received:  27 July 2021      Revised:  11 November 2021      Accepted manuscript online:  15 November 2021
PACS:  64.70.Nd (Structural transitions in nanoscale materials)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  73.61.Le (Other inorganic semiconductors)  
Fund: Project supported by the Fundamental Research Funds for the Central Universities, and the National Natural Science Foundation of China (Grant Nos. 91964101 and 11905016), a Project of Shandong Provincial Higher Educational Science and Technology Program (Grant No. J18KB108), the Fund from the State Key Laboratory of Artificial Microstructure & Mesoscopic Physics, and the Fund of the State Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications). We also thank the support from the High-performance Computing Platform of Peking University.
Corresponding Authors:  Ruge Quhe, Ming Lei     E-mail:;

Cite this article: 

Xin Zhang(张鑫), Ruge Quhe(屈贺如歌), and Ming Lei(雷鸣) Insights into the adsorption of water and oxygen on the cubic CsPbBr3 surfaces: A first-principles study 2022 Chin. Phys. B 31 046401

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