Activities per year
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.
Original language | English |
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Pages (from-to) | 2663-2668 |
Number of pages | 6 |
Journal | ACS Energy Letters |
Volume | 3 |
Issue number | 11 |
Early online date | 4 Oct 2018 |
DOIs | |
Publication status | Published - 9 Nov 2018 |
Bibliographical note
© 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.Profiles
Activities
- 2 Talk
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First principles modelling of grain boundaries in (FA/Cs)Pb(I/Br)3 perovskite solar absorbers
McKenna, K. P. (Speaker)
12 Feb 2019Activity: Talk or presentation › Talk
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First principles modelling of grain boundaries in (FA/Cs)Pb(I/Br)3 perovskite solar absorbers
McKenna, K. P. (Speaker)
28 Nov 2018Activity: Talk or presentation › Talk
Projects
- 3 Finished
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High-throughput screening of polycrystalline solar absorbers (Ext.)
McKenna, K. P. (Principal investigator)
1/01/18 → 31/03/21
Project: Research project (funded) › Research
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Optimisation of charge carrier mobility in nanoporous metal oxide films
McKenna, K. P. (Principal investigator), Chechik, V. (Co-investigator), Douthwaite, R. E. (Co-investigator) & Lazarov, V. (Co-investigator)
1/01/17 → 31/10/20
Project: Research project (funded) › Research
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EPSRC IAA joint funding for centre (McKenna)
McKenna, K. P. (Principal investigator)
1/10/16 → 30/10/17
Project: Other project (funded) › Restricted grant
Datasets
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Electronic properties of {111} twin boundaries in a mixed-ion lead halide perovskite solar absorber
McKenna, K. P. (Creator), University of York, 2018
DOI: 10.15124/774b3572-7f18-48e2-ac90-6b95a261d016
Dataset