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Annual Review of Condensed Matter Physics

Volume 12, 2021

Modeling Grain Boundaries in Polycrystalline Halide Perovskite Solar Cells

Abstract

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.

Keyword(s): density functional theory, extended defects, first-principles
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/content/journals/10.1146/annurev-conmatphys-042020-025347
2021-03-10
2024-04-25
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Modeling Grain Boundaries in Polycrystalline Halide Perovskite Solar Cells
Annual Review of Condensed Matter Physics 12, 95 (2021); https://doi.org/10.1146/annurev-conmatphys-042020-025347
/content/journals/10.1146/annurev-conmatphys-042020-025347
/content/journals/10.1146/annurev-conmatphys-042020-025347
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