We start from the around 80000 inorganic compounds in the Materials Project database.
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A geometry-based
algorithm [PRL] was used to identify layered structures among these compounds. Two-dimensional (2D)
materials were theoretically exfoliated by extracting one cluster in the standard conventional unit cell
of the layered structures screened in the above steps. A 20 Å vacuum along the c axis was imposed to
minimize the interactions of image slabs by periodic condition. Structure matcher tools from Pymatgen were
used to find duplicates of the exfoliated 2D materials. The standard workflow developed by the Materials
Project was used to perform high-throughput calculations for all the layered bulk and 2D materials screened
in this project. The calculations were performed by density functional theory as implemented in the Vienna
Ab Initio Simulation Package (VASP) software with Perdew-Burke-Ernzerhof (PBE) approximation for the
exchange-correlation functional and the frozen-core all-electron projector-augmented wave (PAW) method for
the electron-ion interaction. The cutoff energy for the plane wave expansion was set to 520 eV.
Other Info
E | energy |
---|---|
Eˣ | exfoliation energy |
Eᵈ | decomposition energy |
Eᵛᵈʷ | van-der-Waals energy |
process | discovery process (top-down or bottom-up) |
µ | total magnetization |
ΔE | band gap |
details | link to detail page on 2dMatPedia |
source | link to source material |