Publication date: 15th December 2025
Further breakthroughs in halide perovskite solar cells require advances in new compositions and underpinning materials science. Indeed, a deeper understanding of these complex hybrid perovskite materials requires atomic-scale characterization of their transport, electronic and stability behaviour. This presentation will describe recent combined modelling and experimental studies on metal halide perovskites [1,2] in two fundamental areas related to improving operational stability in optoelectronic devices: (i) iodide ion transport properties and the effects of mixed Pb-Sn compositions, as there is limited understanding of the impact of Sn substitution on the ion dynamics of halide perovskites; (ii) insights into passivating perovskites with molecular additives including surface interactions and dynamics; here we find strong binding of certain molecular passivators at undercoordinated surface Pb ions adjacent to iodide vacancies and thereby promoting surface passivation.
[1] Y.H. Lin, M.S. Islam, H.J. Snaith et al., Science, 384, 767 (2024); R. Wang, B. Saunders et al., Energy Environ. Sci., 16, 2646 (2023).
[2] K. Dey, M.S. Islam, S.D. Stranks et al., Energy Environ. Sci., 17, 760 (2024); A.N. Arber et al., Chem. Mater., 37, 12, 4416 (2025)
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