McKenna, Keith P. orcid.org/0000-0003-0975-3626 (2018) Electronic Properties of {111} Twin Boundaries in a Mixed-Ion Lead Halide Perovskite Solar Absorber. ACS Energy Letters. pp. 2663-2668. ISSN 2380-8195
Abstract
We present first-principles theoretical predictions of the electronic properties of {111} twin boundaries in pure formamidinium lead iodide (FAPI) as well as a mixed-ion lead halide perovskite containing formamidinium, Cs, I, and Br. We find that the {111} twin boundary is extremely stable in pure FAPI but introduces no electron or hole trapping states and presents relatively small barriers (<100 meV) to transport of electrons and holes, suggesting that they are relatively benign for solar cell performance. However, in the mixed-ion perovskite, twin boundaries serve as a nucleation site for formation of an I- and Cs-rich secondary phase. The reduced band gap in this segregated phase leads to hole trapping and is likely to enhance electron–hole recombination and lead to reduced open-circuit voltage in solar cell devices. These results highlight the role of twin defects as nucleation sites for secondary phases, which can be extremely detrimental to solar cell performance.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2018 American Chemical Society. ACS AuthorChoice - This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Funding Information: | Funder Grant number EPSRC UNSPECIFIED EPSRC EP/P023843/1 EPSRC EP/P006051/1 |
Depositing User: | Pure (York) |
Date Deposited: | 09 Nov 2018 11:40 |
Last Modified: | 20 Dec 2024 00:15 |
Published Version: | https://doi.org/10.1021/acsenergylett.8b01700 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1021/acsenergylett.8b01700 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:138423 |