Nonanalyticity, Valley Quantum Phases, and Light-like Exciton Dispersion in Monolayer TMDs: Theory and First-Principles Calculations

TL;DR

This paper uses first-principles calculations to reveal a nonanalytic, light-like exciton dispersion in monolayer MoS$_2$, driven by an unusual $|Q|$ term, and introduces an effective Hamiltonian to describe these phenomena.

Contribution

It presents the first ab-initio demonstration of nonanalytic exciton dispersion and valley quantum phases in monolayer TMDs, with a simple model to explain these effects.

Findings

Discovery of nonanalytic light-like exciton dispersion in MoS$_2$

Identification of an unusual $|Q|$ term in exchange interactions

Development of an effective Hamiltonian model

Abstract

Exciton dispersion as a function of center-of-mass momentum, \textbf{Q}, is essential to the understanding of exciton dynamics. We use the ab-initio GW-Bethe Salpeter equation method to calculate the dispersion of excitons in monolayer MoS$_2$ and find a nonanalytic light-like dispersion. This behavior arises from an unusual $|Q|$ term in both the intra- and inter-valley exchange of the electron-hole interaction, which concurrently gives rise to a valley quantum phase of winding number two. A simple effective Hamiltonian to $Q^2$ order with analytic solutions is derived to describe quantitatively these behaviors.