Band nesting and exciton spectrum in monolayer MoS${}_2$

Abstract

We discuss here the effect of band nesting and topology on the spectrum of excitons in a single layer of MoS${}_2$, a prototype transition metal dichalcogenide material. We solve for the single particle states using the ab initio based tight-binding model containing metal $d$ and sulfur $p$ orbitals. The metal orbitals contribution evolving from $K$ to $\Gamma$ points results in conduction-valence band nesting and a set of second minima at $Q$ points in the conduction band. There are three $Q$ minima for each $K$ valley. We accurately solve the Bethe-Salpeter equation including both $K$ and $Q$ points and obtain ground and excited exciton states. We determine the effects of the electron-hole single particle energies including band nesting, direct and exchange screened Coulomb electron-hole interactions and resulting topological magnetic moments on the exciton spectrum. The ability to control different contributions combined with accurate calculations of the ground and excited exciton states allows for the determination of the importance of different contributions and a comparison with effective mass and $k\cdot p$ massive Dirac fermion models.

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• Excited-State Trions in Two Dimensional Materials
• Valley and spin polarized broken symmetry states of interacting electrons in gated MoS${}_2$ quantum dots
• ZnPSe${}_3$ as ultrabright indirect bandgap system with microsecond excitonic lifetimes
• Theory of Glide Symmetry Protected Helical Edge States in WTe${}_2$ Monolayer
• Signatures of valley drift in the diversified band dispersions of bright, gray, and dark excitons in MoS2 monolayers under uni-axial strains
• Electrically tunable MoSe${}_2$/WSe${}_2$ heterostructure-based quantum dot
• Magnetoexcitons and Massive Dirac Fermions in Monolayers of Transition Metal Dichalcogenides in a High Magnetic Field