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From: Machine learning prediction of small molecule passivators and their impacts on the passivation and photocatalytic performance of organic-inorganic hybrid perovskite interfaces

Machine learning prediction of small molecule passivators and their impacts on the passivation and photocatalytic performance of organic-inorganic hybrid perovskite interfaces

Figure 4. (A) Transition model and orbital diagram between interfaces and PMs. (B) Energy level relationship between the CBM, VBM on the MAPbI₃ interface and LUMO, HOMO in PMs. (C) The pCHOP diagrams of Pb-S or Pb-N bonds after passivation with different PMs. (D) presents the differential charge (CDD) plots of 4-Mpy, 2-Mpym(N), 2-Mpym(S), 5-Py, and 2-Py after passivation were obtained. The yellow part represents the area of charge accumulate S Sion, while the blue part represents the area of charge depletion.

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Committee on Publication Ethics

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