k · p theory for two-dimensional transition metal dichalcogenide semiconductors
Andor Kormányos,Guido Burkard,Martin Gmitra,Jaroslav Fabian,Viktor Zólyomi,Neil Drummond,Vladimir I. Fal'ko +6 more
- 02 Apr 2015
- Vol. 2, Iss: 2, pp 022001
TL;DR: In this paper, the dispersion of the valence and conduction bands at their extrema (the K, Q, Γ, and M points of the hexagonal Brillouin zone) in atomic crystals of semiconducting monolayer transition metal dichalcogenides (TMDCs) is described.
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Abstract: We present k.p Hamiltonians parametrized by ab initio density functional theory calculations to describe the dispersion of the valence and conduction bands at their extrema (the K , Q , Γ , and M points of the hexagonal Brillouin zone) in atomic crystals of semiconducting monolayer transition metal dichalcogenides (TMDCs). We discuss the parametrization of the essential parts of the k.p[ Hamiltonians for MoS2 , MoSe2 , MoTe2 , WS2 , WSe2 , and WTe2 , including the spin-splitting and spin-polarization of the bands, and we briefly review the vibrational properties of these materials. We then use k.p theory to analyse optical transitions in two-dimensional TMDCs over a broad spectral range that covers the Van Hove singularities in the band structure (the M points). We also discuss the visualization of scanning tunnelling microscopy maps.
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Citations
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