Open Access

ARTICLE

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

Wei Hu^1,2, Fengjuan Si³, Hongtao Xue¹, Wensheng Li¹, Jun Hu⁴, Fuling Tang^1,*

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:

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

Journal of Renewable Materials 2023, 11(3), 1293-1301. https://doi.org/10.32604/jrm.2022.023095

Received 09 April 2022; Accepted 10 May 2022; Issue published 31 October 2022

Abstract

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.

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