Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV24)
DOI: https://doi.org/10.29363/nanoge.hopv.2024.052
Publication date: 6th February 2024
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 combined atomistic modelling and experimental studies on metal halide perovskites [1-4] in two fundamental areas related to improving stability in optoelectronic devices: (i) Iodide ion transport and the effects of using different sized A-cations and mixed Pb-Sn compositions; the motivation here is that there is limited understanding of the impact of Sn substitution on the ion dynamics of Pb halide perovskites. DFT modelling and impedance spectroscopy measurements indicate suppressed ion migration in Pb–Sn materials. (ii) Insights into passivating perovskites with molecular compounds including surface binding interactions of additives; here we find that since surface Pb ions adjacent to iodide vacancies are severely undercoordinated, molecular adsorption through bonds to Pb acts by increasing the Pb coordination and thereby promoting surface passivation.