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Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber Sn2SbS2I3

DOI: 10.1039/D1MH00764E DOI Help

Authors: Seán R. Kavanagh (University College London) , Christopher N. Savory (University College London) , David O. Scanlon (University College London; Diamond Light Source) , Aron Walsh (University College London; Yonsei University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Materials Horizons , VOL 8 , PAGES 2709 - 2716

State: Published (Approved)
Published: October 2021

Open Access Open Access

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.

Diamond Keywords: Photovoltaics; Semiconductors

Subject Areas: Materials, Chemistry, Physics


Technical Areas:

Added On: 11/10/2021 10:54

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Physical Chemistry Earth Sciences & Environment Climate Change Energy Sustainable Energy Systems Materials Science Energy Materials Physics Hard condensed matter - structures Chemistry

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