Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber Sn2SbS2I3

Seán R. Kavanagh, Christopher N. Savory, David O. Scanlon, Aron Walsh

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

Perovskite-inspired materials aim to replicate the optoelectronic performance of lead-halide perovskites, while eliminating issues with stability and toxicity. Chalcohalides of group IV/V elements have attracted attention due to enhanced stability provided by stronger metal-chalcogen bonds, alongside compositional flexibility and ns2 lone pair cations-a performance-defining feature of halide perovskites. Following the experimental report of solution-grown tin-antimony sulfoiodide (Sn2SbS2I3) solar cells, with power conversion efficiencies above 4%, we assess the structural and electronic properties of this emerging photovoltaic material. We find that the reported centrosymmetric Cmcm crystal structure represents an average over multiple polar Cmc21 configurations. The instability is confirmed through a combination of lattice dynamics and molecular dynamics simulations. We predict a large spontaneous polarisation of 37 μC cm-2 that could be active for electron-hole separation in operating solar cells. We further assess the radiative efficiency limit of this material, calculating ηmax > 30% for film thicknesses t > 0.5 μm.

Original languageEnglish
Pages (from-to)2709-2716
Number of pages8
JournalMaterials Horizons
Volume8
Issue number10
DOIs
StatePublished - Oct 2021

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