fig2

Figure 2. (A) The electrostatic potential of passivating agent molecules, along with the geometric model and bond lengths before and after adsorption. The dark gray, blue, yellow, purple, and white spheres represent Pb, N, S, I, and H atoms, respectively. The arrow indicating the electric dipole moment shows the direction of the dipole projection. The color annotation card represents the top five important feature vectors, with the following values providing their respective sizes. (B) The relationship diagram between the binding energy E_b, surface work function (WF), dipole moment, and corresponding molecular polarity (MPI) after passivation with different PMs. (C) Radar diagram of the relationship between key length d_Pb-N/Pb-S, DM, WF, ACD/LogD-5.5, and Z-score normalized PCE.