Exploring Control of the Emergent Exciton Insulator State in 1T-Tise_2 Monolayer by State-of-the-art Theory Models

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 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.