Factors influencing halide vacancy transport in perovskite solar cells
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Python code will generate high grid structures in CsPbX<sub>3</sub> (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 CsPbI<sub>3</sub> high grid structures are named by {#of grids}_{grid point x}_{grid point y}.
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Zenodo创建时间：
2022-07-27
