Breakdown of the Static Picture of Defect Energetics in Halide Perovskites: The Case of the Br Vacancy in CsPbBr3.

@article{Cohen2019BreakdownOT,
  title={Breakdown of the Static Picture of Defect Energetics in Halide Perovskites: The Case of the Br Vacancy in CsPbBr3.},
  author={A. Cohen and David A Egger and A. Rappe and L. Kronik},
  journal={The journal of physical chemistry letters},
  year={2019}
}
  • A. Cohen, David A Egger, +1 author L. Kronik
  • Published 2019
  • Chemistry, Medicine, Physics, Materials Science
  • The journal of physical chemistry letters
  • We consider the Br vacancy in CsPbBr3 as a prototype for the impact of structural dynamics on defect energetics in halide perovskites (HaPs). Using first-principles molecular dynamics based on density functional theory, we find that the static picture of defect energetics breaks down; the energy of the VBr level is found to be intrinsically dynamic, oscillating by as much as 1 eV on the ps time scale at room temperature. These significant energy fluctuations are correlated with the distance… CONTINUE READING

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