where DE D,q is the formation energy of a defect D in charge state q, E D,q is the total energy of the supercell containing defect D in charge state q, and E host is the total energy of the defect-free, neutral host supercell. E F is the Fermi energy, which referenced to the valence band maximum (VBM) i.e. E F = 0 at the VBM. E corr term contains the finite-size corrections, which are calculated following the methodology of Lany and Zunger . The finite-size corrections comprises: (1) image charge correction for charged defects, (2) potential alignment correction for charged defects, and (3) band-filling correction for shallow defects. The pyladadefects software is used to generate the defect supercells and to calculate the finite-size corrections.