Modeling Grain Boundaries in Polycrystalline Halide Perovskite Solar Cells

Ji Sang Park, Aron Walsh

Research output: Contribution to journalReview articlepeer-review

21 Scopus citations


Solar cells are semiconductor devices that generate electricity through charge generation upon illumination. For optimal device efficiency, the photogenerated carriers must reach the electrical contact layers before they recombine. A deep understanding of the recombination process and transport behavior is essential to design better devices. Halide perovskite solar cells are commonly made of a polycrystalline absorber layer, but there is no consensus on the nature and role of grain boundaries. This review concerns theoretical approaches for the investigation of extended defects. We introduce recent computational studies on grain boundaries, and their influence on point-defect distributions, in halide perovskite solar cells. We conclude with a discussion of future research directions.

Original languageEnglish
Pages (from-to)95-109
Number of pages15
JournalAnnual Review of Condensed Matter Physics
StatePublished - 10 Mar 2021

Bibliographical note

Funding Information:
This work was supported by National Research Foundation of Korea (NRF) grants funded by the Korean government (Ministry of Science and ICT; nos. 2018R1C1B6008728 and 2019M3D1A2104108). We are grateful to the UK Materials and Molecular Modelling Hub for computational resources used in the research discussed in this review, which is partially funded by the Engineering and Physical Sciences Research Council (EP/P020194/1).

Publisher Copyright:
© 2021 by Annual Reviews. All rights reserved.


  • Extended defects
  • density functional theory
  • first-principles


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