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Monolayer MoS2: trigonal warping, the Gamma valley, and spin-orbit coupling effects

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Article number045416
<mark>Journal publication date</mark>9/07/2013
<mark>Journal</mark>Physical Review B
Issue number4
Number of pages8
<mark>Original language</mark>English


We use a combined ab initio calculations and k . p theory based approach to derive a low-energy effective Hamiltonian for monolayer MoS2 at the K point of the Brillouin zone. It captures the features which are present in first-principles calculations but not explained by the theory of Xiao et al. [Phys Rev Lett 108, 196802 (2012)], namely the trigonal warping of the valence and conduction bands, the electron-hole symmetry breaking, and the spin splitting of the conduction band. We also consider other points in the Brillouin zone which might be important for transport properties. Our findings lead to a more quantitative understanding of the properties of this material in the ballistic limit.

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©2013 American Physical Society