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

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

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PETERFALVI, Csaba G., Andor KORMANYOS, Guido BURKARD, 2015. Boundary conditions for transition-metal dichalcogenide monolayers in the continuum model. In: Physical Review B. 92(24), 245443. ISSN 1098-0121. eISSN 1550-235X. Available under: doi: 10.1103/PhysRevB.92.245443

@article{Peterfalvi2015Bound-32729, title={Boundary conditions for transition-metal dichalcogenide monolayers in the continuum model}, year={2015}, doi={10.1103/PhysRevB.92.245443}, number={24}, volume={92}, issn={1098-0121}, journal={Physical Review B}, author={Peterfalvi, Csaba G. and Kormanyos, Andor and Burkard, Guido}, note={Article Number: 245443} }

Burkard, Guido Kormanyos, Andor 2015 Kormanyos, Andor 2016-01-26T14:50:39Z Boundary conditions for transition-metal dichalcogenide monolayers in the continuum model Burkard, Guido 2016-01-26T14:50:39Z Peterfalvi, Csaba G. Peterfalvi, Csaba G. We derive the boundary conditions for MoS<sub>2</sub> 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. In an effective two-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 MoS<sub>2</sub> in particular, and we find good agreement with the results of previous density functional theory calculations for various edge types. eng

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