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

Péterfalvi, Csaba Géza and Kormányos, Andor and Guido, Burkard (2015) Boundary conditions for transition-metal dichalcogenide monolayers in the continuum model. PHYSICAL REVIEW B, 92 (24). ISSN 2469-9950

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Abstract

We derive the boundary conditions for MoS2 and similar transition-metal dichalcogenide hon- eycomb (2H polytype) monolayers with the same type of k ·p Hamiltonian within the continuum model around the K points. In an effective 2-band description, the electron–hole symmetry break- ing quadratic terms are also taken into account. We model the effect of the edges with a linear edge constraint method that has been applied previously to graphene. Focusing mainly on zigzag edges, we find that different reconstruction geometries with different edge-atoms can generally be described with one scalar parameter varying between 0 and 2π. We analyze the edge states and their dispersion relation in MoS2 in particular, and we find good agreement with the results of previous density functional theory calculations for various edge types.

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