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. 2021 Mar 5;24(4):102276. doi: 10.1016/j.isci.2021.102276

Figure 3.

Figure 3

First-principle calculations

(A–C) (A) Side views of FDC-2-5Cl (left) unpassivated and (right) passivated perovskite surfaces with VI. Charge density difference of FDC-2-5Cl passivated perovskite surface with (B) VI and (C) IPb. The green and yellow regions represent the electron depletion and accumulation, respectively.

(D) Surface energy and defect formation energy of perovskite surface with VI and IPb tuned by FDC-2-5Cl treatment.

(E and F) Density of states of FDC-2-5Cl passivated and unpassivated perovskite surfaces with (E) VI and (F) IPb.