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We consider the Br vacancy in CsPbBr3 as a prototype for the impact ofstructural dynamics on defect energetics in halide perovskites (HaPs). Usingfirst-principles molecular dynamics based on density functional theory, we findthat the static picture of defect energetics breaks down; the energy of the Brvacancy level is found to be intrinsically dynamic, oscillating by as much as 1eV on the ps time scale at room temperature. These significant energyfluctuations are correlated with the distance between the neighboring Pb atomsacross the vacancy and with the electrostatic potential at these Pb atomicsites. We expect this unusually strong coupling of structural dynamics anddefect energetics to bear important implications for both experimental andtheoretical analysis of defect characteristics in HaPs. It may also holdsignificant ramifications for carrier transport and defect tolerance in thisclass of photovoltaic materials.

Breakdown of the static picture of defect energetics in halide perovskites: the case of the Br vacancy in CsPbBr3