- Letter
Exploring the exciton insulator state in monolayer with advanced electronic structure methods
Phys. Rev. B 111, L201401 – Published 7 May, 2025
DOI: https://doi.org/10.1103/PhysRevB.111.L201401
Abstract
The layered transition metal dichalcogenide is of great research interest, having intriguing properties of charge density waves (CDWs) and superconductivity under doping or pressure. The monolayer form of also shows a CDW with a higher transition temperature than the bulk, indicating a stronger CDW interaction. By using the meta-generalized gradient approximation (metaGGA)-based model Bethe-Salpeter equation (mBSE) and many-body perturbation GW+BSE methods, we calculate the exciton binding energies and electron energy loss spectrum (EELS) for the monolayer under different in-plane biaxial strains. We find that even without strain the monolayer can have negative exciton energies at the Brillouin zone boundary point M, with a binding energy larger than the gap. The calculated EELS reinforces this picture, indicating exciton insulator (EI) states in monolayer even without strain. The Wannier-Mott formula calculations of exciton binding energy corroborate results from GW+BSE. Small compressive strain enhances the EI state, and for tensile strains slightly less than 3%, the EI state in this monolayer persists. At large tensile strains, the material makes a transition to a normal semiconductor. Our results provide important information for understanding the quantum nature of this two-dimensional material. Our results from the standard @PBE+SOC+U+BSE approach are not qualitatively different from those of a more computationally efficient metaGGA-based approach that employs a model BSE.