Abstract
A three-dimensional cellular automata-lattice Boltzmann (CA-LBM) coupling model is established to simulate the facet growth process and the controlled cooling growth process of Cs2AgBiBr6 perovskite single crystals. In this model, the LBM method is used to calculate the real-time solute field, the CA method is used to simulate the crystal growth process driven by supersaturation of solute, and the geometric parameter g related to the adjacent grid is introduced to reduce the influence of grid anisotropy. The verification of the model is achieved by comparing the simulation results with the experimental results. The comparison results show that a smaller cooling rate is helpful for the growth of large-size single crystals, which verifies the rationality and correctness of the model.
Highlights
Perovskite materials have received widespread attention due to their excellent photoelectric properties [1]
The solution temperature-lowering growth process of Cs2 AgBiBr6 single crystals is simulated by the cellular automata-lattice Boltzmann (CA-LBM) method and compared with the experiment to verify the correctness of the model
The cellular automaton (CA) model takes the supersaturation of solute as the driving force and single crystals
Summary
Perovskite materials have received widespread attention due to their excellent photoelectric properties [1]. The application of solution methods to perovskite single-crystal materials has strict solvent requirements [3], so it is difficult to obtain single crystals with large sizes. The driving force for the growth of silicon crystals is temperature and that of Cs2 AgBiBr6 perovskite crystals is solution supersaturation, both of them are facet crystals, so the same numerical method can be used to reveal the growth mechanism of Cs2 AgBiBr6 perovskite. The solution temperature-lowering growth process of Cs2 AgBiBr6 single crystals is simulated by the CA-LBM method and compared with the experiment to verify the correctness of the model. In order to guide the preparation of larger-size single crystals, the CA-LBM method is used to simulate the growth behavior of single crystals at different cooling rates. The experimental and simulation results are respectively compared qualitatively and quantitatively to further verify the model
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