Wei Hu1,2, Fengjuan Si3, Hongtao Xue1, Wensheng Li1, Jun Hu4, Fuling Tang1,*
Journal of Renewable Materials, Vol.11, No.3, pp. 1293-1301, 2023, DOI:10.32604/jrm.2022.023095
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… More >
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