Three-orbital continuous model for $1H$-type metallic transition-metal dichalcogenide monolayers

Abstract

We theoretically investigate the electronic states in monolayer NbSe${}_2$ and develop continuous models to describe these states in Fermi pockets. In $1H$-type metallic transition-metal dichalcogenides(TMDCs), the Femi surface consists of three pockets enclosing the $\Gamma$, $K$, and $K^{\prime }$ points. We reveal that the conventional effective model used for semiconducting TMDCs is not sufficient to describe the electronic states in metallic TMDCs and thus introduce a scheme to construct the effective model from the first-principles results. All models can be represented by $3\times 3$ Hamiltonian and well reproduce electronic states around the Fermi energy in terms of the orbital composition and the phase factor. We also show that the $p$ orbitals in chalcogen atoms, which are ignored in the conventional $2\times 2$ model, play a crucial role in metallic TMDCs. Although the aim of these models is to reproduce electronic states, they can well describe states near the high-symmetry points and the profile of Berry curvature in the wave vector space. The continuous model can be a handleable tool to describe the electronic states and to analyze the transport phenomena in metallic TMDCs.

arXiv comment13 pages, 10 figures

References in corpus (33)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Coupled spin and valley physics in monolayers of MoS2 and other group-VI dichalcogenides
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Control of valley polarization in monolayer MoS2 by optical helicity
• MoS_2 as an ideal material for valleytronics: valley-selective circular dichroism and valley Hall effect
• Evidence of Ising pairing in superconducting NbSe${}_2$ atomic layers
• k.p theory for two-dimensional transition metal dichalcogenide semiconductors
• Three-band tight-binding model for monolayers of group-VIB transition metal dichalcogenides
• Two Dimensional Ising Superconductivity in Gated MoS${}_2$
• Quasiparticle band structures and optical properties of strained monolayer MoS2 and WS2
• Strongly enhanced charge-density-wave order in monolayer NbSe${}_2$
• Realization of Quantum Spin Hall State in Monolayer 1T'-WTe2
• Characterization of collective ground states in single-layer NbSe2
• Spin-orbit coupling, quantum dots, and qubits in monolayer transition metal dichalcogenides
• Transport Theory of Monolayer Transition-Metal Dichalcogenides through Symmetry
• Gate tuning of electronic phase transitions in two-dimensional NbSe${}_2$
• Spin-Orbit mediated spin relaxation in monolayer MoS2
• An unusual continuous paramagnetic-limited superconducting phase transition in 2D NbSe${}_2$
• Tunable Berry curvature, valley and spin Hall effect in Bilayer MoS${}_2$
• Spin Hall effect in spin-valley coupled monolayer transition-metal dichalcogenides
• Robust parity-mixed superconductivity in disordered monolayer transition metal dichalcogenides
• Crystalline Nodal Topological Superconductivity and Bogolyubov Fermi Surfaces in Monolayer NbSe${}_2$
• On the charge and magnetic ordering in monolayer NbSe${}_2$: a first principles study
• Spin memory and spin-lattice relaxation in two-dimensional hexagonal crystals
• Anomalous Hall effect in 2$H$-phase transition-metal dichalcogenide monolayers on ferromagnetic substrates
• Topological superconductivity from magnetic impurities on monolayer NbSe${}_2$
• Spin susceptibility of two-dimensional transition metal dichalcogenides
• Spin-dependent Refraction at the Atomic Step of Transition-metal Dichalcogenides
• Engineering nodal topological phases in Ising superconductors by magnetic superstructures
• Proximity-Induced Mixed Odd and Even Frequency Pairings in Monolayer NbSe${}_2$
• Spin relaxation in hole-doped transition metal dichalcogenide monolayer and bilayer with the crystal defects
• Electronic transmission in the lateral heterostructure of semiconducting and metallic transition-metal dichalcogenide monolayers
• Pseudo-spin triplet superconductivity in transition-metal dichalcogenide monolayers and Andreev reflection in the lateral heterostructures of 2$H$-NbSe${}_2$

Cited by in corpus (2)

• Stable $2R$ van der Waals heterostructures of NbS${}_2$ and $M$Se${}_2$ for $M$=Mo and W
• Intrinsic spin-valley locking for conducting electrons in metal-semiconductor-metal lateral hetero-structures of $1H$-transition-metal dichalcogenides