README.md

MAPSI

Repository for paper: (CH₃NH₃)₂Pb(SCN)₂I₂: A More Stable Structural Motif for Hybrid Halide Photovoltaics?

DOI:10.1021/acs.jpclett.5b02177

Optimised crystal structures of MAPSI from density functional theory, calculated using the Vienna Ab initio Package (VASP).

Computational Details

The crystal structure of MAPSI obtained by Daub and Harald Hillebrecht was used as the starting point for the calculations.¹

We have optimised the structures using 3 different functionals: PBEsol, PBEsol + Grimme’s D3 dispersion correction (PBEsol+D3), and PBE+D3. The final structures have been obtained following an iterative procedure where the ion positions, cell shape, and cell volume are allowed to change (ISIF = 3 in VASP) using a Quasi-Newton algorithm.

Requirements

To open the .cif file, a viewer such as VESTA. To run the POSCAR file: a VASP license, and suitable input INCAR, KPOINTS, and POTCAR files.

Disclaimer

This file is not affiliated with VASP. Feel free to use and modify, but do so at your own risk.

References

1. M. Daub and H. Hillebrecht, Synthesis, Single-Crystal Structure and Characterization of (CH₃NH₃)₂Pb(SCN)₂I₂, Angewandte Chemie, 54, 11168-11169 (2015) doi: 10.1002/anie.201506449