Create monolayer MoS2 from the bulk.

[hongyi-zhao]

I try to generate the monolayer MoS2 from the bulk as follows:

from pymatgen.core.structure import Structure
from pymatgen.core.surface import SlabGenerator
from pymatgen.io.vasp import Poscar

# Load the MoS2 structure (assuming you have the CIF file)
MoS2 = Structure.from_file("MoS2_mp-1434.cif")

# Add oxidation states
MoS2.add_oxidation_state_by_element({"Mo": 4, "S": -2})

# Initialize SlabGenerator for a single layer
slabgen = SlabGenerator(MoS2,
                        miller_index=(0, 0, 1),
                        min_slab_size=MoS2.lattice.c/3,  # Approximate single layer thickness in Å
                        in_unit_planes=False, 
                        min_vacuum_size=10)

# Generate slabs
slabs = slabgen.get_slabs()

# Assuming the first slab is the desired single layer, this may need verification
single_layer_slab = slabs[0]

# Write the single layer structure to a POSCAR file
poscar = Poscar(single_layer_slab)
poscar.write_file("MoS2_single_layer_POSCAR")

But the result is as follows:

As you can see, obviously it includes multiple layers alongside the (001) plane. Attached are all the files mentioned above:

MoS2_ML.zip

Any tips for achieving this goal will be helpful.

Regards,
Zhao