Data · dataset · 2021
Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3
Listed in Materials Cloud Archive
Enormous research efforts are currently devoted to the discovery of 'perovskite-inspired materials', aiming to replicate the astonishing optoelectronic performance of lead-halide perovskites (LHPs).
Description
Recently, chalco halides of group IV/V elements have attracted attention due to the stability provided by stronger metal-chalcogen bonds, alongside compositional flexibility and ns2 cations — a performance-defining feature of LHPs.
Following the experimental report of stable, solution-grown tin-antimony sulfoiodide (Sn2SbS2I3) solar cells, with power conversion efficiencies above 4%, we comprehensively characterise the structural and electronic properties of this emerging material. We find that the experimentally-reported centrosymmetric Cmcm crystal structure represents an average over multiple polar Cmc2_1 configurations. This dynamic crystal structure and ferroelectric behaviour could benefit photovoltaic performance.
Read the rest (1 more)
Using state-of-the-art ab initio methods, we assess the efficiency limits of this material, finding maximal solar-conversion efficiencies η_max > 30 % with film thicknesses t > 0.5μm, at the radiative limit. Open-access Materials Horizons paper: doi.org/10.1039/D1MH00764E Talks on this and other works at: youtube.com/channel/UCoVGnBeZeWmKzv8_-PzCKCw
Links
Where it is published
- Materials Cloud Archive record archive.materialscloud.org/records/hmdsb-k3h43 ↗
landing page · from archive materialscloud org
- DOI doi.org/10.24435/materialscloud:ge-qt ↗
DOI / persistent id · from archive materialscloud org
Catalogue records · 1
- InvenioRDM API archive.materialscloud.org/api/records/hmdsb-k3h43 ↗
metadata API · from archive materialscloud org
Topics
- Stated by source
- Chalcohalide · Defect Tolerance · density functional theory · Earth-abundant · EPSRC · ERC · Ferroelectric · Lone Pair · Perovskite-Inspired · Photovoltaic · Polarisation · Sn2SbS2I3 · Symmetry-Breaking · Thin Film Photovoltaic · VASP
- From keywords
- Density functional theory · Earth & Environmental Science
Provenance · 1 source records, 23 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Materials Cloud Archive | hmdsb-k3h43 | 2 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[method].local:method:dft | mapping · archive materialscloud org | vocabulary-mapper@1.0.0 | keywords['density-functional theory'] |
| concepts[topic].invenio_subject:archive_materialscloud_org:chalcohalide | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:defect-tolerance | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:density-functional-theory | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:earth-abundant | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:epsrc | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:erc | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:ferroelectric | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:lone-pair | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:perovskite-inspired | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:photovoltaic | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:polarisation | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:sn2sbs2i3 | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:symmetry-breaking | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:thin-film-photovoltaic | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:vasp | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| description | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/description |
| license | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| publication_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| title | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/title |
| updated_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 |