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This work investigates the effect of passivation on the electronic properties of inorganic perovskite CsPbI 3  materials by using first-principles calculations with density functional theory (DFT). The passivation effect after the addition of Phenylethylamine (PEA + ) molecule to CsPbI 3  (110) surface is studied. The results of density of states (DOS) calculations show that the CsPbI 3  (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 p  orbital and are harmful to the CsPbI 3 -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 CsPbI 3  (110) surface.

Passivation of PEA + to CsPbI 3 (110) Surface States: From the First Principles Calculations