Data and analysis code for "Steric Engineering of Point Defects in Lead Halide Perovskites"

📖 This paper is published with open access in J. Phys. Chem. C here.

All of the code is distributed as Jupyter Notebooks. If you are looking for the code that implements the interpolation method used in the paper, please see this repository. If you are looking for raw DFT input and output files for the total energy calculations used to predict defect properties, please see this repository.

./Data/

• ./Crystal_structures/ contains the crystal structures used in the study. They are in the Vasp POSCAR format. All structures contain an iodine interstitial unless specified as "pristine". The naming convention is POSCAR_[MA:Cs ratio]_[charge].vasp
• ./Symmetry_mode_analysis/ contains the symmetry mode analysis data generated using isodistort (Figure 3 and Figures S3-S5). The naming convention is SMA_[MA:Cs ratio].txt.
• ./Ellipsoid_data/ contains the .cif structure files used for the ellipsoid analysis. It also contains the output data for this analysis (stored using pickle), for each of the pristine structures (Table S2).
• ./Figure_1/ contains the data required for plotting Figure 1

Code - Julia 1.6.1

To run this code you will need the following standard Julia packages installed: Plots (v1.13.2), LaTeXStrings (v1.2.1), DataFrames (v1.0.2), Statistics, CSV (v0.8.5). You will also need CarrierCapture.jl (v0.1.0, 05287f9a on master). Note that I use Julia 1.6.1.

• CarrierCapture_MAPbI.ipynb is a Jupyter Notebook with the first-principles non-radiative carrier capture analysis for MAPbI (Figure 1).
• CarrierCapture_MACsPbI.ipynb is a Jupyter Notebook with the first-principles non-radiative carrier capture analysis for MACsPbI (MA:Cs 14:2) (Figure 1).

Code - Python 3 (mostly)

All of the Python packages make use of the standard scientific python stack: scipy, numpy, pandas, matplotlib.

• Ellipsoidal_analysis.ipynb analyses the minimum bounding ellipsoids in the pristine structures (Table S2). Note that to run this notebook you will need to use pieface which is written in Python 2.
• Geometry_analysis.ipynb uses ase to analyse the bond angles and bond lengths in the pristine and defect structures (Table S2 and Table S3).
• Symmetry_mode_analysis.ipynb contains the code for analysing the output of isodistort (Figure 3 and Figures S3 to S5).
• Figure_1.ipynb contains the code for generating Figure 1.
• Figure_2.ipynb contains the code for generating Figure 2.