paper

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

arXiv:1410.6666 · doi:10.1088/2053-1583/2/2/022001

Abstract

We present Hamiltonians parametrised by {\it ab initio} density functional theory calculations to describe the dispersion of the valence and conduction bands at their extrema (the , , , and 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 Hamiltonians for MoS, MoSe, WS, and WSe, including the spin-splitting and spin-polarisation of the bands, and we discuss the vibrational properties of these materials. We then use 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 points). We also discuss the visualisation of scanning tunnelling microscopy maps.

topical review, 52 pages, 16 MB. The arXiv version contains a couple of more relevant experimental references, which have appeared very recently, than the published version

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