Factors influencing halide vacancy transport in perovskite solar cells

Python code will generate high grid structures in CsPbX3 (X=Cl, Br, I) and a migration path. It will collect the data from a customized number of grids and calculate the migration barrier. Various factors, such as defect charge states or pressure, can be applied to high grid structures to consider device-like conditions. Examples of CsPbI3 high grid structures are named by {#of grids}_{grid point x}_{grid point y}.

本Python代码可生成CsPbX₃（X=Cl、Br、I）体系的高网格结构与离子迁移路径。代码可根据自定义的网格数量采集数据，并计算迁移势垒。可向高网格结构引入多种调控因素（如缺陷电荷态、压强等），以模拟类器件的实际工作条件。CsPbI₃高网格结构的命名规则为：{网格总数}_{网格点x坐标}_{网格点y坐标}。