fig5

Figure 5. Inhibition of iodide ion migration in V_I_MAPbI₃ by different PH anions. (A) Transition-state energy profiles for iodide migration in different systems; (B) Activation energy (E_a) of the corresponding systems; Top views of the IS, TS, and FS along the iodide migration pathways on the surfaces of (C) V_I_MAPbI₃, (D) APCA@V_I_MAPbI₃, (E) APCA2OH@V_I_MAPbI₃, and (F) APCA3OH@V_I_MAPbI₃. PH: Pseudohalide; IS: initial state; TS: transition state; FS: final state.