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Hidden Spontaneous Polarisation in the Sn2SbS2I3 Chalcohalide Absorber (Poster)

Hidden Spontaneous Polarisation in the Sn2SbS2I3 Chalcohalide Absorber (Poster)

My UCL Chemistry 2nd Year PhD Poster.
YouTube talk here: https://youtu.be/H8cvJfZq8S8

Open-access Materials Horizons paper at: https://doi.org/10.1039/D1MH00764E

If you're interested in this work, please check out our open-access review on perovskite-inspired materials and defect tolerance here:
https://iopscience.iop.org/article/10.1088/1361-6528/abcf6d

For other research articles see:
https://bit.ly/3pBMxOG

For other talks on YouTube see:
https://bit.ly/2U5YgLf

Seán R. Kavanagh

June 22, 2021
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  1. Hidden Spontaneous
    Polarisation in the Sn2
    SbS2
    I3
    Chalcohalide Solar Absorber
    Seán
    Kavanagh
    Perovskite-inspired materials (PIMs) aim to replicate the
    optoelectronic performance of lead-halide perovskites,
    while eliminating issues with stability and toxicity.
    Solution-grown tin-antimony sulfoiodide (Sn2
    SbS2
    I3
    ) solar
    cells, have recently emerged as promising PIMs, exhibiting
    power conversion efficiencies above 4% in the first
    experimental attempt (exceeding the first reported value
    for MAPI).
    We reveal the reported centrosymmetric Cmcm crystal
    structure to in fact represent an average over multiple
    polar Cmc21
    configurations, confirmed through a
    combination of lattice dynamics and molecular dynamics
    simulations.
    We predict a large spontaneous polarisation of 37 μC/cm2
    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.
    Scan me with your phone for a 10
    min YouTube talk on this work!
    Or search:
    youtu.be/H8cvJfZq8S8
    10−8 10−7 10−6 10−5 10−4 10−3
    Film Thickness (m)
    0
    10
    20
    30
    Max PV Efficiency (ηMax
    ) / %
    SLME
    Blank et al, Lambertian Scatterer
    Blank et al, Flat Scatterer @Kavanagh_Sean_
    [email protected]
    a
    b
    c
    a Green arrows depicting spontaneous symmetry breaking and
    concomitant lattice polarisation in Sn2
    SbS2
    I3
    , with the resulting built-
    in potential (aiding electron-hole separation) shown alongside.
    b Variation of Sb–S bond lengths in Sn2
    SbS2
    I3
    during molecular
    dynamics simulations, demonstrating polarisation stability at room
    temperature (300 K) and breakdown at T = 500 K.
    c Maximum solar photovoltaic efficiency (ηmax
    ) vs film thickness.

    View Slide