Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV19)
DOI: https://doi.org/10.29363/nanoge.hopv.2020.175
Publication date: 6th February 2020
Control over morphology plays a very important role in obtaining high efficiencies of lead halide perovskites solar cells. Nucleation and crystal growth processes dictate the evolution of morphology. To probe the atomic level mechanism of nucleation, experimental methods are limited by the length and time scales. Therefore, we perform the molecular dynamics (MD) simulations of homogeneous and heterogeneous nucleation of lead halide perovskites. However, nucleation from solution is a typical example of a rare event process and therefore it poses a very big challenge to perform the MD simulations. Here, we use the enhanced sampling technique of Metadynamics to overcome these challenges. Metadynamics employs a bias potential which is constructed from a few collective coordinates of the system. In this study, we introduce new generalized reaction coordinates to form perovskite crystals from MD simulations. From our simulations[1], we layout the individual stages of the nucleation of lead halide perovksites. We find that the monovalent cations plays a very important role to initiate the nucleation process. We also identify the relevant intermediate metastable structures formed during nucleation. Our simulations of nucleation of mixed-cation systems reveal the in-depth details of the effects of different cations on the evolution of morphology.
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International Conference on Hybrid and Organic Photovoltaics
International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.
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