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
Rashba Triggered Electronic and Optical Properties Tuning in Mixed Cation-Mixed Halide Hybrid Perovskites
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. (Condensed Matter Theory Group)ORCID iD: 0000-0002-3548-133x
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Indian Inst Technol Indore, Discipline Phys, Indore 453552, Madhya Pradesh, India. (Condensed Matter Theory Group)ORCID iD: 0000-0002-6765-2084
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden. (Condensed Matter Theory Group)ORCID iD: 0000-0003-1231-9994
2019 (English)In: ACS APPLIED ENERGY MATERIALS, ISSN 2574-0962, Vol. 2, no 10, p. 6990-6997Article in journal (Refereed) Published
Abstract [en]

The inherent spin-orbit coupling (SOC) effect in non-centrosymmetric crystal structure has laid the foundation of Rashba splitting phenomena. This Rashba splitting directly governs the charge carrier recombination, which eventually controls the carrier lifetime and diffusion length and therefore the solar cell efficiency for such hybrid perovskite materials. In this work, we have performed a rigorous structural search prediction of the mixed cation-mixed halide hybrid perovskites FA(0.83)MA(0.17)Pb(I0.83Br0.17)(3) and FA(0.875)MA(0.125 )Pb(I0.875Br (0.125))(3), which are the two nearest neighbor structures of record efficiency (22.1%) holder FA(0.85)MA(0.15)Pb(I0.85Br0.15)(3) in the structural composition phase space. We have found the prediction routes for a structural search such as the mixed perovskite structure govern the Rashba splitting energy value, depending on whether it has been predicted from FPI (FAPbI(3)) or MPB (MAPbBr(3)) as parent structure, which are leading to the mixed phase FA(0.83)MA(0.17)Pb(I0.83Br0.17)(3) and FA(0.875)MA(0.125)Pb(I0.875Br0.125)(3) respectively. The strong dependency of the splitting energy on the structural phase evolution along with the stoichiometry and space group is also observed, where in the mixed phase, 0.045 difference in concentration could lead to a remarkable difference in the splitting energy, which is more pronounced in the valence band as compared to the conduction band. We have also determined the Goldschmidt tolerance factor to envisage structural stability of the newly predicted crystal structures based on the corresponding chemical route in the composition phase space.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 2, no 10, p. 6990-6997
Keywords [en]
Rashba splitting, carrier lifetime, DFT, properties tuning, mixed cation-mixed halide perovskites
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-405338DOI: 10.1021/acsaem.9b01479ISI: 000502688800006OAI: oai:DiVA.org:uu-405338DiVA, id: diva2:1411606
Available from: 2020-03-04 Created: 2020-03-04 Last updated: 2020-03-04Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records BETA

Banerjee, AmitavaChakraborty, SudipAhuja, Rajeev

Search in DiVA

By author/editor
Banerjee, AmitavaChakraborty, SudipAhuja, Rajeev
By organisation
Materials Theory
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 9 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