Exploring control of the emergent exciton insulator state in 1T-TiSe$_2$ monolayer by state-of-the-art theory models

TL;DR

This study uses advanced theoretical models to analyze the exciton insulator state in monolayer 1T-TiSe$_2$, revealing strain-dependent control of its quantum properties and providing insights into its phase transitions.

Contribution

It introduces a comprehensive theoretical analysis of exciton insulator states in monolayer 1T-TiSe$_2$ using state-of-the-art GW+BSE methods and compares different computational approaches.

Findings

Monolayer 1T-TiSe$_2$ exhibits exciton insulator states even without strain.

Small compressive strains enhance the exciton insulator state.

At tensile strains near 3%, the material transitions to a normal semiconductor.

Abstract

The layered transition metal dichalcogenide 1T-TiSe$_2$ is of great research interest, having intriguing properties of charge density waves (CDW) and superconductivity under doping or pressurizing. The monolayer form of 1T-TiSe$_2$ also shows a CDW with a higher transition temperature T_c than the bulk, indicating a stronger CDW interaction. By using the meta-generalized gradient approximation (metaGGA)-based model Bethe-Salpeter Equation (BSE) and many-body perturbation GW+BSE methods, we calculate the exciton binding energies and electron energy loss spectrum (EELS) for the 1T-TiSe$_2$ monolayer under different in-plane biaxial strains. We find that even without strain the 1T-TiSe$_2$ 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 EI (exciton insulator) states in 1T-TiSe$_2$ monolayer even without strain. The Wannier-Mott formula calculations of exciton binding energy corroborate results from GW+BSE. Small compressive strains enhance 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 (2D) material. Our results from the standard G0W0@PBE+SOC+U+BSE approach are not qualitatively different from those of a more computationally efficient metaGGA-based SCAN+SOC+U+mBSE+$f_{xc}^{loc}$ approach that employs a model BSE.