Figure 5. Calculated vacancy defect and band-edge “defects” formation energies as functions of Fermi levels for MAPbI3 at three chemical potential conditions at T = 300 K.
(a)
eV,
eV, and
eV. (b)
eV,
eV, and
eV. (c)
eV,
eV,
and
eV. The defect calculations are performed using
supercells and
k-point meshes.
