Published September 1, 2022
| Version v1
Dataset
Open
Factors influencing halide vacancy transport in perovskite solar cells
Authors/Creators
- 1. Yonsei University
- 2. Korea Institute of Science and Technology
- 3. Imperial College London
- 4. Yonsei University and Imperial College London
Description
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}.