k·p theory for two-dimensional transition metal dichalcogenide semiconductors
By A. Kormányos, G. Burkard, M. Gmitra, Jaroslav Fabian, V. Z'olyomi, N. Drummond, Vladimir Fal'ko. 2014
1,011 citations recorded by the source corpus.
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.
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/e8dee3e440a087810881e4461d9f543f410b5768
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In Materials Chemistry
Citations in the corpus
- Momentum-space indirect interlayer excitons in transition-metal dichalcogenide van der Waals heterostructures (2018, background): “We note that if the ILE was related to a K − K transition, its PL emission should only be observable for nearly (anti-)aligned structures because the transition probability of k-space direct transitions is higher [20].”
- Optical properties of atomically thin transition metal dichalcogenides: observations and puzzles (2016, background): “The latter value refers, however, to the amplitude of the SO splitting at the edge of the CB, which likely changes the sign for slightly higher k-values [32].”
- Exciton physics and device application of two-dimensional transition metal dichalcogenide semiconductors (2018, methodology): “tally observed increased PL. 8 Spin-forbidden dark excitons. The spin-orbit interaction lifting the spin degeneracy of the conduction band has a different sign for tungsten- and molybdenum-based TMDs [51]. As a consequence, while in MoS 2 and MoSe 2 spin-allowed bright excitons have the lowest energ”