fig3

Figure 3. Simulated energy-level and work function diagrams of the surfaces (A) before and (B) after PH anion passivation. Energy-level alignment of the (C) Pb_I and (D) V_I defective systems before and after PH anion passivation within the complete device architecture; Electron and hole effective masses of the pristine, defective, and PH-anion-passivated systems for (E) Pb_I and (F) V_I defects; Interactions between the APCA3OH PH anion and surface Pb atoms on the defective surfaces of (G) Pb_I_MAPbI₃ and (H) V_I_MAPbI₃; COHP analysis of the Pb-O interactions in (I) APCA3OH@Pb_I_MAPbI₃ and (J) APCA3OH@V_I_MAPbI₃, and the Pb-N interactions in (K) APCA3OH@Pb_I_MAPbI₃ and (l) APCA3OH@V_I_MAPbI₃. PH: Pseudohalide; WF: work function; COHP: crystal orbital Hamilton population; ICOHP: integrated COHP; FTO: fluorine-doped Tin oxide.