Three-Dimensional CA-LBM Numerical Model and Experimental Verification of Cs2AgBiBr6 Perovskite Single Crystals Grown by Solution Method

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.