Computational Data Supporting "Multi-Scale Computational Study of Defects and Device Physics in Mixed Pb–Sn Halide Perovskites" (PhD Thesis)

This dataset contains all computational input/output files, device simulation decks, and analysis scripts used in the PhD thesis: “Multi-Scale Computational Study of Defects and Device Physics in Mixed Pb–Sn Halide Perovskites” (2025). The repository includes: Density Functional Theory (DFT – VASP): input files (INCAR, POSCAR, KPOINTS, POTCAR), output files (OUTCAR, DOSCAR, EIGENVAL), and supercell models. Simulations used HSE06 + SOC functional, 500 eV cutoff, 6×6×6 k-point grid. Molecular Dynamics (MD – LAMMPS): equilibration and production input scripts, interatomic potentials, trajectory files, and post-processed RDF/MSD data. Runs performed at 300 K and 350 K with 1 fs timestep for 1 ns. Device Simulations (SCAPS-1D): baseline and modified .inp files for FTO/TiO₂/ MAPb₀.₅Sn₀.₅I₃ / Spiro-OMeTAD / Au solar cells, including defect passivation and interface engineering. Output J–V curves, EQE spectra, and recombination profiles included. Analysis Scripts (Python): scripts for DOS, RDF, MSD, and J–V curve extraction. Includes requirements.txt for reproducibility. Documentation: README.txt with software versions and step-by-step instructions. This dataset ensures full reproducibility of the results presented in Chapter 4 and Appendices of the thesis.