Monolayer MoS2: Trigonal warping, the Γ valley, and spin-orbit coupling effects

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 [Phys Rev LettPRLTAO0031-900710.1103/PhysRevLett.108.196802 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.