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

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KORMANYOS, Andor, Guido BURKARD, Martin GMITRA, Jaroslav FABIAN, Viktor ZOLYOMI, Neil D. DRUMMOND, Vladimir FAL'KO, 2014. k⋅p theory for two-dimensional transition metal dichalcogenide semiconductors

@unpublished{Kormanyos2014theor-29852, title={k⋅p theory for two-dimensional transition metal dichalcogenide semiconductors}, year={2014}, author={Kormanyos, Andor and Burkard, Guido and Gmitra, Martin and Fabian, Jaroslav and Zolyomi, Viktor and Drummond, Neil D. and Fal'ko, Vladimir} }

2015-02-18T10:27:26Z Fabian, Jaroslav Burkard, Guido eng Drummond, Neil D. Fal'ko, Vladimir Fabian, Jaroslav k⋅p theory for two-dimensional transition metal dichalcogenide semiconductors Zolyomi, Viktor Gmitra, Martin We present k⋅p Hamiltonians parametrised by {\it 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 review the parametrisation of the essential parts of the k⋅p Hamiltonians for MoS<sub>2</sub>, MoSe<sub>2</sub>, WS<sub>2</sub>, and WSe<sub>2</sub>, including the spin-splitting and spin-polarisation of the bands, and we discuss 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. 2014 Kormanyos, Andor Kormanyos, Andor Burkard, Guido Zolyomi, Viktor Gmitra, Martin Drummond, Neil D. 2015-02-18T10:27:26Z Fal'ko, Vladimir

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