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Passivation of PEA+ to CsPbI3 (110) Surface States: From the First Principles Calculations

Wei Hu1,2, Fengjuan Si3, Hongtao Xue1, Wensheng Li1, Jun Hu4, Fuling Tang1,*

1 School of Materials Science and Engineering, State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals, Lanzhou University of Technology, Lanzhou, 730050, China
2 Department of Materials Engineering, Lanzhou Institute of Technology, Lanzhou, 730050, China
3 School of Peili Mechanical Engineering, Lanzhou City College, Lanzhou, 730070, China
4 School of Chemical Engineering, Northwest University, Xi’an, 710069, China

* Corresponding Author: Fuling Tang. Email: email

(This article belongs to this Special Issue: Perovskite Solar Cells)

Journal of Renewable Materials 2023, 11(3), 1293-1301.


This work investigates the effect of passivation on the electronic properties of inorganic perovskite CsPbI3 materials by using first-principles calculations with density functional theory (DFT). The passivation effect after the addition of Phenylethylamine (PEA+ ) molecule to CsPbI3 (110) surface is studied. The results of density of states (DOS) calculations show that the CsPbI3 (110) surface model with I atom terminated reveals new electronic DOS peaks (surface states) near the Fermi level. These surface states are mainly due to the contribution of I-5p orbital and are harmful to the CsPbI3-based solar cells because they reduce the photoelectric conversion efficiency. The surface states near the Fermi level are significantly reduced, and the decline rate reaches 38.8% with the addition with PEA+ molecule to the CsPbI3 (110) surface.

Graphical Abstract

Passivation of PEA<sup>+</sup> to CsPbI<sub>3</sub> (110) Surface States: From the First Principles Calculations


Cite This Article

Hu, W., Si, F., Xue, H., Li, W., Hu, J. et al. (2023). Passivation of PEA+ to CsPbI3 (110) Surface States: From the First Principles Calculations. Journal of Renewable Materials, 11(3), 1293–1301.

cc This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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