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.
| Original language | English |
|---|---|
| Pages (from-to) | 95-109 |
| Number of pages | 15 |
| Journal | Annual Review of Condensed Matter Physics |
| Volume | 12 |
| DOIs | |
| State | Published - 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.
Keywords
- Extended defects
- density functional theory
- first-principles