fig3

Figure 3. (A-F) are the energy bands (Band) and total density of states (TDOS) for the intrinsic structure and adsorption of different PMs, respectively. The Fermi level is set to 0. (G) In the intrinsic structure, the partial density of states (PDOS) of the I atom and the Pb atom. (H-L) are the relevant orbitals and orbital diagrams corresponding to the partial and total density of states of small molecule passivators, respectively.