WMD-group / hybrid-perovskites

DFT optimised crystal structures of inorganic and hybrid halide perovskites

Crystal structures of halide perovskites

A collection of optimised crystal structures of inorganic and hybrid halide perovskites, from density functional theory, including CH₃NH₃PbI₃ (MAPI) and [HC(NH₂)₂]PbI₃ (FAPI). For conciseness in the file names, methylammonium may be referred to as MA, and formamidinium as FA.

Calculated phonon data is collected in another Github repository.

Source

For the ‘pseudo-cubic’ phases the starting point is a standard cubic ABX₃ 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 (ISIF = 2 in VASP) using a Quasi-Newton algorithm and the PBEsol exchange-correlation functional.

Note: A discussion of perovskite structures: http://thelostelectron.wordpress.com/2014/06/22/crystal-structures-of-hybrid-perovskites-are-not-0k//

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)

• "Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers” Physical Review B (2014)

• "Atomistic origins of high-performance in hybrid halide perovskite solar cells" Nano Letters (2014)

• "Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells" APL Materials (2014)

• "Phase stability and transformations in the halide perovskite CsSnI₃" Physical Review B (2015)

• "Assessment of polyanion (BF₄- and PF₆-) substitutions in hybrid halide perovskites" Journal of Materials Chemistry A (2015)

• "Self-regulation mechanism for charged point defects in hybrid halide perovskites" Angewandte Chemie (2015)

• "The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells" Nature Communications (2015)

• "Cubic perovskite structure of black formamidinium lead iodide, α-[HC(NH₂)₂]PbI₃, at 298 K" Journal of Physical Chemistry Letters (2015)

• "Phonon anharmonicity, lifetimes, and thermal transport in CH₃NH₃PbI₃ from many-body perturbation theory" Physical Review B (2016)

• "Can Pb-free halide double perovskites support high-efficiency solar cells?"ACS Energy Letters (2016)

• "Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites" Journal of Materials Chemistry A (2016)

• "Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells" APL Materials (2016)

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)