Journal article
Cubic or orthorhombic? Revealing the crystal structure of metastable black-phase CsPbI3 by theory and experiment
- Abstract:
- Room-temperature films of black-phase cesium lead iodide (CsPbI3) are widely thought to be trapped in a cubic perovskite polymorph. Here, we challenge this assumption. We present structural refinement of room-temperature black-phase CsPbI3 in an orthorhombic polymorph. We demonstrate that this polymorph is adopted by both powders and thin films of black-phase CsPbI3, fabricated either by high- or low-temperature processes. We perform electronic band structure calculations for the orthorhombic polymorph and find agreement with experimental data and close similarities with orthorhombic methylammonium lead iodide. We investigate the structural transitions and thermodynamic stability of the various polymorphs of CsPbI3 and show that the orthorhombic polymorph is the most stable among its other perovskite polymorphs, but it remains less stable than the yellow nonperovskite polymorph.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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(Preview, Accepted manuscript, pdf, 595.2KB, Terms of use)
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- Publisher copy:
- 10.1021/acsenergylett.8b00672
Authors
+ Graphene Flagship
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- Funding agency for:
- Giustino, F
- Grant:
- Horizon2020 696656 Graphene Core 1
+ Leverhulme Trust
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- Funding agency for:
- Giustino, F
- Grant:
- Horizon2020 696656 Graphene Core 1
+ Commonwealth Scholarship Commission
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- Funding agency for:
- Sutton, R
- Grant:
- NZCR-2014-35
- Publisher:
- American Chemical Society
- Journal:
- ACS Energy Letters More from this journal
- Volume:
- 3
- Pages:
- 787–1794
- Publication date:
- 2018-06-22
- Acceptance date:
- 2018-06-22
- DOI:
- EISSN:
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2380-8195
- Keywords:
- Pubs id:
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pubs:864624
- UUID:
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uuid:9f2752a8-e949-4c1c-87a8-f1165be4f989
- Local pid:
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pubs:864624
- Source identifiers:
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864624
- Deposit date:
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2018-07-06
Terms of use
- Copyright holder:
- American Chemical Society
- Copyright date:
- 2018
- Notes:
- Copyright © 2018 American Chemical Society. This is the accepted manuscript version of the article. The final version is available online from American Chemical Society at: https://doi.org/10.1021/acsenergylett.8b00672
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