Fig. 6: Charge carrier dynamics in MAPbI3 with Iv vacancy.
Shown are populations of the ground state (GS), the excited state (ES) with electrons and holes at the band edges, and the three trap states (TS1, TS2, TS3), Fig. 3. a Early time dynamics starting from the ES, showing charge trapping within a few picoseconds. b Nanosecond dynamics starting from the ES, demonstrating electron-hole recombination, i.e., growth of the GS population. c Comparison of electron-hole recombination simulated using the initial 10 ps, representing a typical ab initio simulation (Short 10 ps), the 7 ps including the rare event with deep traps (Rare 7 ps), insert of Fig. 3a, and the full 200 ps trajectory (Full 200 ps). The recombination accelerates when the traps are deep, and therefore, the full 200 ps data show faster recombination than the short 10 ps ab initio result. d Electron escape from the trap states. The trapped charge escapes into the band much faster than it decays to the GS. Corresponding data for the MAI, Pbi and Ii defects are shown in Fig. 5.
