Dear all,
I am studying the effect of passivation and functionalisation of 2D MoS2. Since this mainly occurs at the edge sites (due to the greater presence of dangling bonds), I would like to terminate the material in the basal plane direction and introduce my functional groups. I initially wanted to add vacuum in the A/B direction. However, I am running into issues due to the distortion of the unit cell (no longer hexagonal, which distorts the Brillouin zone).
Would anyone have any suggestions? I found reports in literature, but I don't know whether this is feasible using Quantum ATK. Any help would be appreciated!
Kindly
