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.
Highlights
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 ns[2] lone pair cations – a performance-defining feature of halide perovskites
A defining feature of halide perovskites is the combination of a lone-pair cation with a halide anion which can produce, inter alia, dispersive valence and conduction bands, defect tolerance, and strong dielectric screening.[1,4]
Summary
Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber Sn2SbS2I3†. 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 ns[2] 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 predict a large spontaneous polarisation of 37 lC cmÀ2 that could be active for electron–hole separation in operating solar cells. We further assess the radiative efficiency limit of this material, calculating gmax 4 30% for film thicknesses t 4 0.5 lm
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