Extended Data Fig. 10: DFT-optimized structures of surface-adsorbed ligands.

a, Structure of glutathione (left) and EDTA (right), with fragments that were used to study their interaction with the perovskite highlighted. b–f, DFT-optimized structures of surface-absorbed glutathione (b), EDTA (c) one glutathione molecule and one EDTA molecule (d), two EDTA molecules (e) and two glutathione molecules (f). g–i, The optimized structure of an iodine Frenkel defect pair (defective iodine atoms in yellow) on the bare PbI₂-terminated perovskite surface (g), in the presence of adsorbed glutathione (h) and in the presence of adsorbed E+G (i). The iodine vacancy is highlighted with a dashed circle. j, Binding energies of fragments and complete molecules to the PbI₂-terminated perovskite surface. Data in parenthesis is the value per adsorbed molecule. k, DFT-optimized structures of the Pb²⁺ complexes with EDTA and with glutathione. The relative binding energies showing that EDTA binds more strongly to Pb²⁺ than does glutathione by 0.80 eV.