liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains
Univ Cambridge, England.
Imperial Coll London, England.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Imperial Coll London, England.ORCID iD: 0000-0002-6223-5812
Univ Cambridge, England.
Show others and affiliations
2024 (English)In: Small, ISSN 1613-6810, E-ISSN 1613-6829, Vol. 20, no 3, article id 2303565Article in journal (Refereed) Published
Abstract [en]

Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and strongly anharmonic atomic behavior. In the higher temperature, higher symmetry phases of these materials, several complex structural features are observed. The local structure can differ greatly from the average structure and there is evidence that dynamic 2D structures of correlated octahedral motion form. An understanding of the underlying complex atomistic dynamics is, however, still lacking. In this work, the local structure of the inorganic perovskite CsPbI3 is investigated using a new machine learning force field based on the atomic cluster expansion framework. Through analysis of the temporal and spatial correlation observed during large-scale simulations, it is revealed that the low frequency motion of octahedral tilts implies a double-well effective potential landscape, even well into the cubic phase. Moreover, dynamic local regions of lower symmetry are present within both higher symmetry phases. These regions are planar and the length and timescales of the motion are reported. Finally, the spatial arrangement of these features and their interactions are investigated and visualized, providing a comprehensive picture of local structure in the higher symmetry phases.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH , 2024. Vol. 20, no 3, article id 2303565
Keywords [en]
anharmonicity; CsPbI3; dynamic structures; machine learning; metal halide perovskites
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-200089DOI: 10.1002/smll.202303565ISI: 001122233600001PubMedID: 37736694OAI: oai:DiVA.org:liu-200089DiVA, id: diva2:1827753
Note

Funding Agencies|Engineering and Physical Sciences Research Council [FA8655-21-1-7010]; US AFRL [2021-00486]; Swedish Research Council (VR) program [EP/P022065/1, EP/X035859/1]; EPSRC [53767]; CNR; European Union; CINECA under ISCRA initiative [RPG-2021-191]; Leverhulme Trust

Available from: 2024-01-15 Created: 2024-01-15 Last updated: 2024-11-22Bibliographically approved

Open Access in DiVA

fulltext(2551 kB)8 downloads
File information
File name FULLTEXT01.pdfFile size 2551 kBChecksum SHA-512
da5d798a108644e43231b7896d333f9c3d8af0ac0358555aad7085e15e12d443b40a40e67e0e585f42add8027fa6a09d08e9861f54c00d1272f499749dc40d26
Type fulltextMimetype application/pdf

Other links

Publisher's full textPubMed

Authority records

Klarbring, Johan

Search in DiVA

By author/editor
Klarbring, Johan
By organisation
Theoretical PhysicsFaculty of Science & Engineering
In the same journal
Small
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar
Total: 8 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 50 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf