Science Advances

Supplementary Materials

This PDF file includes:

  • Section S1. Impurity concentration
  • Section S2. Spin-orbit coupling
  • Section S3. The validity of using PBE functional
  • Section S4. Electronic structure change induced by electron-phonon interactions
  • Section S5. Decoherence effects
  • Section S6. SRH model
  • Section S7. The impurity phonon localization
  • Section S8. Phonon effects on the NAMD of electronic states
  • Fig. S1. The time-dependent e-h recombined percentage for different systems.
  • Fig. S2. The orbital distribution with SOC of the VBM, the CBM, and the defect states for pristine and different defective MAPbI3 systems.
  • Fig. S3. Electronic state levels of CBM spinors (blue line), VBM spinors (purple line), and defect spinors (orange line) of the different MAPbI3 systems for a single configuration at 300 K.
  • Fig. S4. Electron-phonon interactions induce electronic structure changes for Pbv defective MAPbI3 at 300 K.
  • Fig. S5. The total DOS of phonons (blue) and projected DOS of impurity phonons (orange) of the pristine and different defective MAPbI3 systems.
  • Fig. S6. The ratio of impurity phonon modes to the total phonon modes of the pristine and different defective MAPbI3 systems.
  • Table S1. The NAC between the spinor of the VBM, the CBM, and the defect states for different systems when including the effect of SOC.
  • Table S2. The NAC between the spinor states of the VBM, the CBM, and the defect states for different systems calculated at the PBE and HSE06 + SOC.
  • Table S3. The pure dephasing time between the VBM, the CBM, and the defect states for different systems.
  • References (6169)

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