Realistic tight-binding model for monolayer transition metal dichalcogenides in 1T' structure

Abstract

Monolayer transition metal dichalcogenides $M{X}_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple experimental groups. For a better understanding of their properties, in particular their responses to external fields, we construct a realistic four-band tight-binding (TB) model by combining the symmetry analysis and first-principles calculations. Our TB model respects all the symmetries and can accurately reproduce the band structure in a large energy window from -0.3 eV to 0.8 eV. With the inclusion of spin-orbital coupling (SOC), our TB model can characterize the nontrivial topology and the corresponding edge states. Our TB model can also capture the anisotropic strain effects on the band structure and the strain-induced metal-insulator transition. Moreover, we found that although $M{X}_2$ share the same crystal structures and have the same crystal symmetries, while the orbital composition of states around the Fermi level are qualitatively different and their lower-energy properties cannot fully described by a single k $\cdot$ p model. Thus, we construct two different types of k $\cdot$ p model for $M$S${}_2$,$M$Se${}_2$ and $M$Te${}_2$, respectively. Benefiting from the high accuracy and simplicity, our TB and k $\cdot$ p models can serve as a solid and concrete starting point for future studies of transport, superconductivity, strong correlation effects and twistronics in 1T'-transition metal dichalcogenides.

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Cited by in corpus (9)

• Electric field effects on the band gap and edge states of monolayer 1T'-WTe2
• Plasmonic gain in current biased tilted Dirac nodes
• Theory of Glide Symmetry Protected Helical Edge States in WTe${}_2$ Monolayer
• Effects of spatial dimensionality and band tilting on the longitudinal optical conductivities in Dirac bands
• Topological Superconductivity in Monolayer T${}_{\text{d}}$-MoTe${}_2$
• Low-energy effective theory and anomalous Hall effect in monolayer ${\mathrm{WTe}}_2$
• Imaging half-unit-cell Cooper-pair density waves in monolayer 1T${}^{\prime }$-MoTe${}_2$
• Role of interface hybridization on induced superconductivity in 1T${}^{\prime }$-WTe${}_2$ and 2H-NbSe${}_2$ heterostructures
• Layer dependent topological phases and transitions in TaRhTe${}_4$: From monolayer and bilayer to bulk