Two-dimensional materials

Take MoS₂ as an example for a series of modeling:

1. Import MoS₂ crystal structure from database: Click File → Load From Online Database in the menu, select Mo and S elements and click search, select the structure which space group is P6_3/mmc then click load;
2. Build a single-layer 2D material: Click Modify→ Symmetry→ Make P1 in the menu, select one of the MoS2 fragment then press Delete in your keyboard to delete it. Click Modify → Lattice Parameters in the menu, uncheck the keep fractional coordinate fixed option, and adjust the c length to 20 angstrom to get an sufficient vacuum thickness. (You can also use cleave surface functionality to build 2D materials)
3. Redefine Lattice (optional): If you need to convert the lattice to other lattices, such as orthogonal unit cells, √3 primitive vectors, etc., click Modify→ Symmetry→ Redefine Lattice in the menu, set a proper scaling matrix, then click Load.
4. Build supercell (Optional): Click Modify → Build Supercell in the menu, and set the supercell size in the pop-up window;

Import the unit cell

Build single-layer two-dimensional materials

Lattice transformation