uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • 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
Vacancy dipole interactions and the correlation with monovalent cation dependent ion movement in lead halide perovskite solar cell materials
Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Electronics. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0001-6776-5460
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Electronics. (Fasta Tillståndets Fysik)ORCID iD: 0000-0003-2759-7356
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
2017 (English)In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 38, p. 537-543Article in journal (Refereed) Published
Abstract [en]

Ion migration has recently been suggested to play critical roles in the operation of lead halide perovskite solar cells. However, so far there has been no systematic investigation of how the monovalent cation affects the vacancy formation, ion migration and the associated hysteresis effect. Here, we present density functional theory calculations on all possible ion migration barriers in the perovskite materials with different cations i.e. CH3NH3PbI3, CH(NH2)(2)PbI3 and CsPbI3 in the tetragonal phase and investigate vacancy monovalent-cation interactions within the framework of the possible ion migrations. The most relevant ion movement (iodide) is investigated in greater detail and corresponding local structural changes, the relationships with the local ionic dielectric response, Stark effect and current-voltage hysteresis are discussed. We observe a correlation between the energy barrier for iodine migration and the magnitude of the dipole of the monovalent cation. From the data, we suggest a vacancy-dipole interaction mechanism by which the larger dipole of the monovalent cation can respond to and screen the local electric fields more effectively. The stronger response of the high dipolar monovalent cation to the vacancy electrostatic potential in turn leads to a lower local structural changes within the neighbouring octahedra. The presented data reveal a detailed picture of the ion movement, vacancy dipole interactions and the consequent local structural changes, which contain fundamental information about the photo-physics, and dielectric response of the material.

Place, publisher, year, edition, pages
2017. Vol. 38, p. 537-543
Keyword [en]
Ionic diffusion, Lead iodide perovskite, Perovskite solar cells, Vacancy dipole interactions, Current voltage hysteresis effect, Nudge elastic band model
National Category
Inorganic Chemistry Nano Technology
Identifiers
URN: urn:nbn:se:uu:diva-336540DOI: 10.1016/j.nanoen.2017.06.024ISI: 000405202800062OAI: oai:DiVA.org:uu-336540DiVA: diva2:1166346
Available from: 2017-12-14 Created: 2017-12-14 Last updated: 2018-02-07Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records BETA

Pazoki, MeysamWolf, Matthew J.Edvinsson, TomasKullgren, Jolla

Search in DiVA

By author/editor
Pazoki, MeysamWolf, Matthew J.Edvinsson, TomasKullgren, Jolla
By organisation
Solid State PhysicsInorganic ChemistrySolid State ElectronicsPhysical ChemistryStructural Chemistry
In the same journal
Nano Energy
Inorganic ChemistryNano Technology

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 46 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • 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