Modeling Grain Boundaries in Polycrystalline Halide Perovskite Solar Cells

Ji Sang Park, Aron Walsh

Research output: Contribution to journalReview articlepeer-review

24 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

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  • Extended defects
  • density functional theory
  • first-principles


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