Fig. 5: Theoretical analysis of interaction between perovskite and SBI. | Nature Communications

Fig. 5: Theoretical analysis of interaction between perovskite and SBI.

From: Reducing nonradiative recombination for highly efficient inverted perovskite solar cells via a synergistic bimolecular interface

Fig. 5

a Optimized structure of MPA treated FAI-terminated perovskite (001) surface containing an iodine vacancy. b Calculated electron localization function and (c) density of states (DOS) projected onto elements of FAI-terminated surface with an iodine vacancy before and after MPA treatment. The result of the perovskite surface without iodine vacancy is shown in Supplementary Fig. 29. d 1H and (e) 31P ss-NMR spectra of perovskite, MPA treated perovskite and neat MPA. f Work function difference (ΔWF) among control, MPA-treated, and SBI-treated perovskite surfaces.

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