@Article{jrm.2022.023095,
AUTHOR = {Wei Hu, Fengjuan Si, Hongtao Xue, Wensheng Li, Jun Hu, Fuling Tang},
TITLE = {Passivation of PEA<sup>+</sup> to CsPbI<sub>3</sub> (110) Surface States: From the First Principles Calculations},
JOURNAL = {Journal of Renewable Materials},
VOLUME = {11},
YEAR = {2023},
NUMBER = {3},
PAGES = {1293--1301},
URL = {http://www.techscience.com/jrm/v11n3/50317},
ISSN = {2164-6341},
ABSTRACT = {This work investigates the effect of passivation on the electronic properties of inorganic perovskite CsPbI<sub>3</sub> materials by using first-principles calculations with density functional theory (DFT). The passivation effect after the
addition of Phenylethylamine (PEA<sup>+</sup>
) molecule to CsPbI<sub>3</sub> (110) surface is studied. The results of density of states
(DOS) calculations show that the CsPbI<sub>3</sub> (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-5<i>p</i> orbital
and are harmful to the CsPbI<sub>3</sub>-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<sup>+</sup> molecule to the CsPbI<sub>3</sub> (110) surface.},
DOI = {10.32604/jrm.2022.023095}
}