k.p theory for two-dimensional transition metal dichalcogenide semiconductors

Kormányos, Andor and Guido, Burkard and Martin, Gmitra and Jaroslav, Fabian and Zólyomi, Viktor and Neil, D Drummond and Vladimir, Fal'ko (2015) k.p theory for two-dimensional transition metal dichalcogenide semiconductors. 2D MATERIALS, 2 (2). ISSN 2053-1583

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Abstract

We present k· p Hamiltonians parametrised 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. We discuss the parametrisation of the essential parts of the k· p Hamiltonians for MoS2, MoSe2, MoTe2, WS2, WSe2, and WTe2, including the spin-splitting and spin-polarisation 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 transition metal dichalcogenides over a broad spectral range that covers the Van Hove singularities in the band structure (the M points). We also discuss the visualisation of scanning tunnelling microscopy maps.

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