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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...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/acsenergylett.8b00672

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Institution:
University of Oxford
Division:
MPLS
Department:
Physics
Sub department:
Condensed Matter Physics
Oxford college:
St Edmund Hall
Role:
Author
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Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Oxford college:
Wolfson College
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Physics
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Physics
Sub department:
Condensed Matter Physics
Role:
Author
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Funding agency for:
Sutton, R
Grant:
NZCR-2014-35
More from this funder
Funding agency for:
Giustino, F
Grant:
Horizon2020 696656 Graphene Core 1
More from this funder
Funding agency for:
Giustino, F
Grant:
Horizon2020 696656 Graphene Core 1
Publisher:
American Chemical Society Publisher's website
Journal:
ACS Energy Letters Journal website
Volume:
3
Pages:
787–1794
Publication date:
2018-06-22
Acceptance date:
2018-06-22
DOI:
EISSN:
2380-8195
Source identifiers:
864624
Keywords:
Pubs id:
pubs:864624
UUID:
uuid:9f2752a8-e949-4c1c-87a8-f1165be4f989
Local pid:
pubs:864624
Deposit date:
2018-07-06

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