Figure 5. Lattice sites for superoxide formation.
Schematic representation of possible O2 binding and reduction sites in CH3NH3PbI3 ([001] plane) and corresponding superoxide formation energy: (a) face site neighbouring four iodide ions, (b) neutral iodide vacancy (with a photoelectron on the defect site) and negatively charged lead (c) and methylammonium (d) vacancies (with no photoelectron on them since this was found to be unphysical).