Hexagonal Stacking Faults Act as Hole-Blocking Layers in Lead Halide Perovskites

Ji Sang Park, Zhenzhu Li, Jacob N. Wilson, Wan Jian Yin, Aron Walsh

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


The transformation between black (corner sharing) and yellow (face sharing) polytypes of lead halide perovskites is a major performance bottleneck. We investigate phase intermixing through the simulation of stacking faults (nanodomains) that reveal a small thermodynamic cost but large electronic consequences in CsPbI3.

Original languageEnglish
Pages (from-to)2231-2233
Number of pages3
JournalACS Energy Letters
Issue number7
Publication statusPublished - 2020 Jul 10

Bibliographical note

Funding Information:
We acknowledge the assistance of Caroline Boule and Samantha Hood in the early stages of the project. We are grateful to the UK Materials & Molecular Modelling Hub for resources, funded by EPSRC (EP/P020194/1). Via our membership of the UK’s HPC Materials Chemistry Consortium (EP/L000202, EP/R029431), this work used the ARCHER Supercomputer. This work was also supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (No. NRF-2020R1F1A1053606).

All Science Journal Classification (ASJC) codes

  • Chemistry (miscellaneous)
  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Materials Chemistry

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