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

Kormanyos, Andor and Burkard, Guido and Gmitra, Martin and Fabian, Jaroslav and Zolyomi, Viktor and Drummond, Neil and Falko, Vladimir (2015) k · p theory for two-dimensional transition metal dichalcogenide semiconductors. 2D Materials, 2 (2). ISSN 2053-1583

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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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Journal Article
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2D Materials
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18 Jun 2015 05:45
Last Modified:
22 Nov 2022 01:46