DFT optimised crystal structures of hybrid halide perovskites, including CH3NH3PbI3 (MAPI).
This fork has been generated from the original data available at: https://github.com/WMD-Bath/Hybrid-perovskites. In the original repository the coordinates of the "A" site cations were split between the periodic boundaries. In this fork all the coordinates has been shifted in order to have a simpler visualization of the data. The shift has been made in order to have a particular point of the 'A' cation in the center of the cell. The chosen points are the following:
- MA = middle point of C-N bond
- CH(NH2)2 = C atom
- NH4 = N atom
- H = H atom
The spreadsheet used to perform the shift has been included in LibreOffice open format.
For the ‘pseudo-cubic’ phases the starting point is a standard cubic perovskite structure (all internal positions fixed by the space group). The 'A' site is replaced by a molecule, which lowers the symmetry and allows distortions of the BX6 octahedra.
The final structures have been obtained following an iterative procedure with small ion displacements (ISIF2 in VASP) using a Quasi-Newton algorithm and the PBEsol exchange-correlation functional within Density Functional Theory (DFT).
N.B. For property calculations, always re-optimise a crystal structure using your own calculation setup (and exchange-correlation functional).
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"Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles" APL Materials (2013) DOI: 10.1063/1.4824147
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"Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers” Physical Review B (2014) DOI: 10.1103/PhysRevB.89.155204
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"Atomistic origins of high-performance in hybrid halide perovskite solar cells" Nano Letters (2014) DOI: 10.1021/nl500390f
To open the .cif file, a viewer such as http://jp-minerals.org/vesta/en/. To run the POSCAR file: a VASP license, and the other required input files (INCAR; KPOINTS and POTCAR)
This file is not affiliated with VASP. Feel free to use and modify, but do so at your own risk.