2026-07-22T04:28:50Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:919 2021-08-11T18:15:54Z community-mcarchive openaire_data

Kavanagh, Seán R. Kavanagh, Seán R. Savory, Christopher N. Scanlon, David O. Walsh, Aron 2021-08-11 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). 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. 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: https://doi.org/10.1039/D1MH00764E Talks on this and other works at: https://www.youtube.com/channel/UCoVGnBeZeWmKzv8_-PzCKCw application/zip text/plain text/markdown https://doi.org/10.24435/materialscloud:ge-qt oai:materialscloud.org:919 mcid:2021.133 eng Materials Cloud https://doi.org/10.1039/D1MH00764E https://doi.org/10.1039/D1MH00764E https://doi.org/10.5281/zenodo.4683140 https://www.materialscloud.org/explore/tin-antimony-sulfoiodide https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:9v-pt info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode 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 Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3 info:eu-repo/semantics/other