<b>k</b> · <b>p</b> theory for two-dimensional transition metal dichalcogenide semiconductors

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, , 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 MoS 2 , MoSe 2 , MoTe 2 , WS 2 , WSe 2 , and WTe 2 , including the spin-splitting and spinpolarization of the bands, and we briefly review the vibrational properties of these materials. We then use k p