dc.contributor.author
Nicolson, Adair
dc.contributor.author
Breternitz, Joachim
dc.contributor.author
Kavanagh, Seán R.
dc.contributor.author
Tomm, Yvonne
dc.contributor.author
Morita, Kazuki
dc.contributor.author
Squires, Alexander G.
dc.contributor.author
Tovar, Michael
dc.contributor.author
Walsh, Aron
dc.contributor.author
Schorr, Susan
dc.contributor.author
Scanlon, David O.
dc.date.accessioned
2023-07-07T15:12:31Z
dc.date.available
2023-07-07T15:12:31Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/40025
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-39747
dc.description.abstract
Chalcohalide mixed-anion crystals have seen a rise in interest as “perovskite-inspired materials” with the goal of combining the ambient stability of metal chalcogenides with the exceptional optoelectronic performance of metal halides. Sn2SbS2I3 is a promising candidate, having achieved a photovoltaic power conversion efficiency above 4%. However, there is uncertainty over the crystal structure and physical properties of this crystal family. Using a first-principles cluster expansion approach, we predict a disordered room-temperature structure, comprising both static and dynamic cation disorder on different crystallographic sites. These predictions are confirmed using single-crystal X-ray diffraction. Disorder leads to a lowering of the bandgap from 1.8 eV at low temperature to 1.5 eV at the experimental annealing temperature of 573 K. Cation disorder tailoring the bandgap allows for targeted application or for the use in a graded solar cell, which when combined with material properties associated with defect and disorder tolerance, encourages further investigation into the group IV/V chalcohalide family for optoelectronic applications.
en
dc.format.extent
9 Seiten
dc.rights.uri
https://creativecommons.org/licenses/by/4.0/
dc.subject
Chemical structure
en
dc.subject
Crystal structure
en
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften
dc.title
Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide Sn2SbS2I3
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.doi
10.1021/jacs.2c13336
dcterms.bibliographicCitation.journaltitle
Journal of the American Chemical Society
dcterms.bibliographicCitation.number
23
dcterms.bibliographicCitation.pagestart
12509
dcterms.bibliographicCitation.pageend
12517
dcterms.bibliographicCitation.volume
145
dcterms.bibliographicCitation.url
https://doi.org/10.1021/jacs.2c13336
refubium.affiliation
Geowissenschaften
refubium.affiliation.other
Institut für Geologische Wissenschaften / Fachrichtung Geochemie, Hydrogeologie, Mineralogie
refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dcterms.isPartOf.eissn
1520-5126
refubium.resourceType.provider
WoS-Alert