Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV23)
DOI: https://doi.org/10.29363/nanoge.hopv.2023.075
Publication date: 30th March 2023
Lead halide perovskites have demonstrated impressive improvement in photovoltaic power conversion efficiency over the past decade. This progress have motivated significant efforts, across multiple disciplines, to find low-toxicity and stable alternatives that could mimic the ability of the halide perovskites to achieve high performance with low temperature and scalable fabrication methods. The atomistic origins of the extraordinary performance exhibited by lead-halide perovskites in photovoltaic devices will be addressed, drawing from multi-scale materials theory and simulation, [1] including quantum chemical and machine learning approaches. I will also discuss the progress made and key obstacles remaining in discovering and engineering alternative, next-generation materials including those based on the lone pair cations Sb and Bi, as well as Cu [e.g. 2,3]. The chemical space of interest includes metal halides, metal chalcogenides, and their combinations in chalcohalide semiconductors such as BiSI, where the anisotropic crystal structures and physical properties pose interesting challenges for performance optimisation.