fig1

Figure 1. (A) Geometries and electrostatic potential diagrams of APCA, APCA2OH, APCA3OH, together with the schematic illustrations of their passivation on defective perovskite surface; (B) DFEs of the three PH anions before and after passivation. DFEs: Defect formation energies; PH: pseudohalide; ESP: electrostatic potential.