/Hybrid-perovskites

DFT optimised crystal structures of organometal hybrid halide perovskites, including CH3NH3PbI3 (MAPI).

Hybrid-perovskites

DFT optimised crystal structures of hybrid halide perovskites, including CH3NH3PbI3 (MAPI).

Fork

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.

Source

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).

Used in

  • "Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles" APL Materials (2013) DOI: 10.1063/1.4824147

  • "Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers” Physical Review B (2014) DOI: 10.1103/PhysRevB.89.155204

  • "Atomistic origins of high-performance in hybrid halide perovskite solar cells" Nano Letters (2014) DOI: 10.1021/nl500390f

Requirements

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)

Disclaimer

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