A multiscale ion diffusion framework sheds light on the diffusion–stability–hysteresis nexus in metal halide perovskites

Masoud Ghasemi, Boyu Guo, Kasra Darabi, Tonghui Wang, Kai Wang, Chiung Wei Huang, Benjamin M. Lefler, Laine Taussig, Mihirsinh Chauhan, Garrett Baucom, Taesoo Kim, Enrique D. Gomez, Joanna M. Atkin, Shashank Priya, Aram Amassian

Research output: Contribution to journalArticlepeer-review

33 Scopus citations


Stability and current–voltage hysteresis stand as major obstacles to the commercialization of metal halide perovskites. Both phenomena have been associated with ion migration, with anecdotal evidence that stable devices yield low hysteresis. However, the underlying mechanisms of the complex stability–hysteresis link remain elusive. Here we present a multiscale diffusion framework that describes vacancy-mediated halide diffusion in polycrystalline metal halide perovskites, differentiating fast grain boundary diffusivity from volume diffusivity that is two to four orders of magnitude slower. Our results reveal an inverse relationship between the activation energies of grain boundary and volume diffusions, such that stable metal halide perovskites exhibiting smaller volume diffusivities are associated with larger grain boundary diffusivities and reduced hysteresis. The elucidation of multiscale halide diffusion in metal halide perovskites reveals complex inner couplings between ion migration in the volume of grains versus grain boundaries, which in turn can predict the stability and hysteresis of metal halide perovskites, providing a clearer path to addressing the outstanding challenges of the field.

Original languageEnglish (US)
Pages (from-to)329-337
Number of pages9
JournalNature Materials
Issue number3
StatePublished - Mar 2023
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2023, The Author(s), under exclusive licence to Springer Nature Limited.

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  • Journal Article


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