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Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3

Seán R. Kavanagh1,2,3,4*, Christopher N. Savory2, David O. Scanlon2, Aron Walsh1

1 Department of Materials, Imperial College London, United Kingdom

2 Department of Chemistry, University College London, United Kingdom

3 Thomas Young Centre, UCL & Imperial College London, United Kingdom

4 CDT-ACM, Imperial College London, United Kingdom

* Corresponding authors emails: Sean.kavanagh.19@ucl.ac.uk
DOI10.24435/materialscloud:ge-qt [version v1]

Publication date: Aug 11, 2021

How to cite this record

Seán R. Kavanagh, Christopher N. Savory, David O. Scanlon, Aron Walsh, Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3, Materials Cloud Archive 2021.133 (2021), doi: 10.24435/materialscloud:ge-qt.


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

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Website (Supplementary Data (Molecular Dynamics simulation videos, figures etc.))


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

Version history:

2021.133 (version v1) [This version] Aug 11, 2021 DOI10.24435/materialscloud:ge-qt