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PreprintCC BY 4.0arXiv

Anisotropic Defect Diffusion in Layered CsPbBrxI3−x Perovskites

  • Konrad Wilke
  • Mike Pols
  • Titus S. van Erp
  • Geert Brocks
  • Shuxia Tao
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Abstract

Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in CsPbBrxI3−x perovskites, focusing on how defect mobility can be controlled and the stability of the material improved by layered ordering of Br and I anions. Our results show that layered halide ordering induces strongly anisotropic defect diffusion: migration proceeds readily along the layers, whereas diffusion across them is strongly suppressed. For Cs defects, this anisotropy originates from directional lattice strain and the associated octahedral tilting, whereas halide migration is governed by an interplay between strain and preferential local halide bonding configurations.

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Cite

BibTeXRIS
BibTeX
@misc{wilke2026anisotropic,
  title = {{Anisotropic Defect Diffusion in Layered CsPbBr$_\mathrmx$I$_\mathrm3-x$ Perovskites}},
  author = {Konrad Wilke and Mike Pols and Titus S. van Erp and Geert Brocks and Shuxia Tao},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2605.08055},
  eprint = {2605.08055},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2605.08055},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Anisotropic Defect Diffusion in Layered CsPbBr_xI_3−x Perovskites
AU  - Konrad Wilke
AU  - Mike Pols
AU  - Titus S. van Erp
AU  - Geert Brocks
AU  - Shuxia Tao
PY  - 2026
DA  - 2026/09/02
PB  - arXiv
DO  - 10.48550/arxiv.2605.08055
UR  - https://arxiv.org/abs/2605.08055
AB  - Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in CsPbBr_xI_3−x perovskites, focusing on how defect mobility can be controlled and the stability of the material improved by layered ordering of Br and I anions. Our results show that layered halide ordering induces strongly anisotropic defect diffusion: migration proceeds readily along the layers, whereas diffusion across them is strongly suppressed. For Cs defects, this anisotropy originates from directional lattice strain and the associated octahedral tilting, whereas halide migration is governed by an interplay between strain and preferential local halide bonding configurations.
ER  -