Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3
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{
"updated": "2022-06-24T15:43:08.571981+00:00",
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"metadata": {
"id": "919",
"status": "published",
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"description": "AiiDA Archive of data generated for this project",
"size": 3308747915,
"key": "Sn2SbS2I3_AiiDA_Archive.zip",
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"contributors": [
{
"givennames": "Se\u00e1n R.",
"familyname": "Kavanagh",
"affiliations": [
"Department of Materials, Imperial College London, United Kingdom",
"Department of Chemistry, University College London, United Kingdom",
"Thomas Young Centre, UCL & Imperial College London, United Kingdom",
"CDT-ACM, Imperial College London, United Kingdom"
],
"email": "Sean.kavanagh.19@ucl.ac.uk"
},
{
"givennames": "Christopher N.",
"familyname": "Savory",
"affiliations": [
"Department of Chemistry, University College London, United Kingdom"
]
},
{
"givennames": "David O.",
"familyname": "Scanlon",
"affiliations": [
"Department of Chemistry, University College London, United Kingdom"
]
},
{
"givennames": "Aron",
"familyname": "Walsh",
"affiliations": [
"Department of Materials, Imperial College London, United Kingdom"
]
}
],
"conceptrecid": "918",
"doi": "10.24435/materialscloud:ge-qt",
"references": [
{
"url": "https://doi.org/10.1039/D1MH00764E",
"citation": "S. R. Kavanagh, C. N. Savory, D. O. Scanlon, A. Walsh, Materials Horizons (2021).",
"comment": "Paper for which this data was generated",
"type": "Journal reference",
"doi": "10.1039/D1MH00764E"
},
{
"url": "http://doi.org/10.5281/zenodo.4683140",
"citation": "S. R. Kavanagh, D. O. Scanlon, A. Walsh, Zenodo (2021).",
"comment": "Supplementary Data (Molecular Dynamics simulation videos, figures etc.)",
"type": "Website",
"doi": "10.5281/zenodo.4683140"
}
],
"title": "Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3",
"publication_date": "Aug 11, 2021, 18:15:54",
"description": "Enormous research efforts are currently devoted to the discovery of \u2018perovskite-inspired materials\u2019, aiming to replicate the astonishing optoelectronic performance of lead-halide perovskites (LHPs). 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 \u2014 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. Using state-of-the-art ab initio methods, we assess the efficiency limits of this material, finding maximal solar-conversion efficiencies \u03b7_max > 30 % with film thicknesses t > 0.5\u03bcm, at the radiative limit.\n\nOpen-access Materials Horizons paper: https://doi.org/10.1039/D1MH00764E\nTalks on this and other works at: https://www.youtube.com/channel/UCoVGnBeZeWmKzv8_-PzCKCw",
"mcid": "2021.133",
"edited_by": 578,
"version": 1,
"is_last": true,
"owner": 451,
"license_addendum": null,
"keywords": [
"Sn2SbS2I3",
"Ferroelectric",
"Polarisation",
"Chalcohalide",
"Symmetry-Breaking",
"Perovskite-Inspired",
"Lone Pair",
"Lone-Pair",
"Defect Tolerance",
"Photovoltaic",
"density-functional theory",
"VASP",
"Thin Film Photovoltaic",
"Earth-abundant",
"ERC",
"EPSRC"
],
"_oai": {
"id": "oai:materialscloud.org:919"
},
"license": "Creative Commons Attribution 4.0 International"
},
"revision": 8,
"created": "2021-07-07T11:30:09.541824+00:00"
}