Fig. 2: Evolution of the VBM, CBM, and defect levels in MAPbI3 at ambient temperature. | npj Computational Materials

Fig. 2: Evolution of the VBM, CBM, and defect levels in MAPbI3 at ambient temperature.

From: Sub-bandgap charge harvesting and energy up-conversion in metal halide perovskites: ab initio quantum dynamics

Fig. 2

a MAI replacement, (b) Pbi interstitial, (c) Ii interstitial, and (d) Iv vacancy. Defect levels fluctuate significantly, often approaching band edges. Optical absorption of MAPbI₃ with (e) MAI, (f) Pbi, (g) Ii, and (h) Iv relative to the absorption of pristine MAPbI₃. All defects enhance absorbance at long wavelengths, either below (MAI, PbI, Iv) or at (Ii) the bandgap. i–l Fourier transforms of fluctuations of the VBM-CBM and VBM-trap (MAI, PbI, Iv) or trap-CBM (Ii) energy gaps, identifying the vibrational modes coupled to the electronic subsystem. Trap levels exhibit stronger electron-vibrational coupling than band levels.

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