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  • Letter

Exploring the exciton insulator state in 1T-TiSe2 monolayer with advanced electronic structure methods

Hong Tang*, Li Yin, Gábor I. Csonka, and Adrienn Ruzsinszky†

  • Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, USA

  • *Contact author: htang5@tulane.edu
  • †Contact author: aruzsin@tulane.edu

Phys. Rev. B 111, L201401 – Published 7 May, 2025

DOI: https://doi.org/10.1103/PhysRevB.111.L201401

Abstract

The layered transition metal dichalcogenide 1T-TiSe2 is of great research interest, having intriguing properties of charge density waves (CDWs) and superconductivity under doping or pressure. The monolayer form of 1T-TiSe2 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 1T-TiSe2 monolayer under different in-plane biaxial strains. We find that even without strain the 1T-TiSe2 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 1T-TiSe2 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 G0W0@PBE+SOC+U+BSE approach are not qualitatively different from those of a more computationally efficient metaGGA-based SCAN+SOC+U+mBSE+fxcloc approach that employs a model BSE.

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