Publication date: 11th March 2026
Further breakthroughs in halide perovskite solar cells require advances in new compositions and underpinning materials science. Indeed, a deeper understanding of these complex hybrid 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) atomistic insights into passivating perovskites with molecular additives including surface interactions and dynamics; here we find strong binding of certain molecular passivators at undercoordinated surface and defect sites, and thereby promoting surface passivation; (ii) 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;
[1] Y.H. Lin, Vikram, H.J. Snaith et al., Science, 384, 767 (2024); T. Webb, L. Zhu, S. Haque et al., Energy Environ. Sci., 19, 605 (2026).
[2] K. Dey, 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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