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We derive the boundary conditions for MoS$_2$ and similar transition-metaldichalcogenide honeycomb (2H polytype) monolayers with the same type of$\mathbf{k}\!\cdot\!\mathbf{p}$ Hamiltonian within the continuum model aroundthe K points. In an effective 2-band description, the electron-hole symmetrybreaking quadratic terms are also taken into account. We model the effect ofthe edges with a linear edge constraint method that has been applied previouslyto graphene. Focusing mainly on zigzag edges, we find that differentreconstruction geometries with different edge-atoms can generally be describedwith one scalar parameter varying between 0 and $2\pi$. We analyze the edgestates and their dispersion relation in MoS$_2$ in particular, and we find goodagreement with the results of previous density functional theory calculationsfor various edge types.

Boundary conditions for transition-metal dichalcogenide monolayers in the continuum model