Regensburg 2016 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 10: Two-dimensional Materials

O 10.1: Vortrag

Montag, 7. März 2016, 09:30–09:45, H16

Boundary conditions for transition-metal dichalcogenide monolayers in the continuum model — •Csaba Géza Péterfalvi, Andor Kormányos, and Guido Burkard — Department of Physics, University of Konstanz, D-78464 Konstanz, Germany

We derive the boundary conditions for MoS₂ and similar transition-metal dichalcogenide honeycomb (2H polytype) monolayers with the same type of k·p Hamiltonian within the continuum model around the K points. [1] In an effective 2-band description, the electron-hole symmetry breaking 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.

[1] Cs. G. Péterfalvi, A. Kormányos, G. Burkard, arXiv:1509.00184 (2015).