smtg-bham/vacancy-double-perovskites

DFT optimised crystal structures of Cs2SnI6 and Cs2TeI6 | DOI: 10.1021/jacs.6b03207

Vacancy-Ordered Double Perovskite Semiconductors

Repository for paper: Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs₂SnI₆ and Cs₂TeI₆

DOI:10.1021/jacs.6b03207

Optimised crystal structures of Cs₂SnI₆ and Cs₂TeI₆ from density functional theory, calculated using the Vienna Ab initio Package (VASP).

Computational Details

The crystal structures of Cs₂SnI₆ and Cs₂TeI₆ obtained by Stoumpos et al.¹ and Manojlovic² were used as the starting point for the calculations.

We have optimised the structures using the HSE06 functional. 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. C. C. Stoumpos, C. D. Malliakas, and M. G. Kanatzidis, Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties, Inorg. Chem., 52, 9019–9038 (2013) doi: 10.1021/ic401215x
2. L. M. Manojlovic, The crystal structure of cesium hexaiodotellurite, Bull. Inst. Nuclear Sci., 6, (1956)