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): 022001. ISSN 2053-1583
dft_and_kp_tmdc_Rev_Jan2015.pdf - Submitted Version
Available under License Creative Commons Attribution.
Download (15MB)
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.