Dop and AddΒΆ

Dop or add can effectively change the electronic structure of MXenes based materials, which is an effective strategy to control the properties of materials themselves. mxene provides this way to create crystal structures:

../_images/dop_add.png

Method 1:

>>> from pymatgen.io.vasp import Poscar
>>> structures = MXene.from_standard(terminal_site='fcc', terminal="O", base="Ti", doping="Mo", add_atoms='Fe', add_atoms_site=(0.24, 0.82, 0.64), coords_are_cartesian=False)

Method 2:

In addition to the above method, you can also read the existing POSCAR and convert it into Structure through pymatgen, and then successively dop or add to form a new POSCAR:

>>> from pymatgen.io.vasp import Poscar
>>> pos = Poscar.from_file('POSCAR')
>>> st = pos.structure
>>> st.replace(44, "Mo")

>>> st.append("Fe", [0.24, 0.82, 0.64])
>>> st.insert(45, "Fe", [0.24, 0.82, 0.64])