Graphene

Let’s take graphene Σ5[001]/(120) tilt grain boundary as an example. The initial structure can be found from Materials Project:

from aimsgb import GrainBoundary, Grain

s_input = Grain.from_file("POSCAR_C")
gb = GrainBoundary([0, 0, 1], 5, [1, 2, 0], s_input)
structure = Grain.stack_grains(gb.grain_a, gb.grain_b, direction=gb.direction)
../_images/C_fig1.png ../_images/C_fig2.png

s_input can also be created using from_mp_id method by giving an mp_id from Materials Project. The mp_id of C is mp-48:

s_input = Grain.from_mp_id("mp-48")

The structure above has two layers of graphenes. To remove the top layer along the c-axis:

structure.delete_bt_layer('t', direction=2)
../_images/C_fig3.png

Here, t means the top layer. direction is the direction to sort the sites by layers. 0: a, 1: b, 2: c