Hybrid k$\cdot$p tight-binding model for subbands and infrared intersubband optics in few-layer films of transition-metal dichalcogenides: MoS${}_2$, MoSe${}_2$, WS${}_2$ and WSe${}_2$

Abstract

We present a density functional theory parametrized hybrid k$\cdot$p tight binding model for electronic properties of atomically thin films of transition-metal dichalcogenides, 2H-$M{X}_2$ ($M$=Mo, W; $X$=S, Se). We use this model to analyze intersubband transitions in $p$- and $n$-doped $2\mathrm{H}-M{X}_2$ films and predict the line shapes of the intersubband excitations, determined by the subband-dependent two-dimensional electron and hole masses, as well as excitation lifetimes due to emission and absorption of optical phonons. We find that the intersubband spectra of atomically thin films of the 2H-$M{X}_2$ family with thicknesses of $N=2$ to $7$ layers densely cover the infrared spectral range of wavelengths between $2$ and $30\mu \mathrm{m}$. The detailed analysis presented in this paper shows that for thin $n$-doped films, the electronic dispersion and spin-valley degeneracy of the lowest-energy subbands oscillate between odd and even number of layers, which may also offer interesting opportunities for quantum Hall effect studies in these systems.

arXiv comment20 pages, including 17 figures and 5 appendices

References in corpus (31)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Atomically thin MoS2: A new direct-gap semiconductor
• Emerging Device Applications for Semiconducting Two-Dimensional Transition Metal Dichalcogenides
• High Electron Mobility, Quantum Hall Effect and Anomalous Optical Response in Atomically Thin InSe
• First-principles study of the phonon-limited mobility in n-type single-layer MoS2
• k.p theory for two-dimensional transition metal dichalcogenide semiconductors
• Magnetic Control of Valley Pseudospin in Monolayer WSe2
• Breaking of valley degeneracy by magnetic field in monolayer MoSe2
• Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides
• Band structure of MoS_2, MoSe_2, and alpha-MoTe_2: Angle-resolved photoelectron spectroscopy and ab-initio calculations
• Photocarrier relaxation in two-dimensional semiconductors
• Intrinsic Transport Properties of Electrons and Holes in Monolayer Transition Metal Dichalcogenides
• Monolayer MoS2: trigonal warping, "Γ-valley", and spin-orbit coupling effects
• Tight-binding model and direct-gap/indirect-gap transition in single-layer and multi-layer MoS${}_2$
• Phonon Transport in Single-Layer Transition Metal Dichalcogenides: a First-Principles Study
• Bright excitons in monolayer transition metal dichalcogenides: from Dirac cones to Dirac saddle points
• Long-lived nanosecond spin relaxation and spin coherence of electrons in monolayer MoS_2 and WS_2
• Intersubband absorption linewidth in GaAs quantum wells due to scattering by interface roughness, phonons, alloy disorder, and impurities
• \textit{Ab-initio} Tight-Binding Hamiltonian for Transition Metal Dichalcogenides
• Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations
• Probing the Role of Interlayer Coupling and Coulomb Interactions on Electronic Structure in Few-Layer MoSe2 Nanostructures
• Unified description of the optical phonon modes in $N$-layer MoTe${}_2$
• Light matter interaction in transition metal dichalcogenides and their heterostructures
• Electronic and optical properties of two-dimensional InSe from a DFT-parameterized tight-binding model
• Three-particle Complexes in Two-Dimensional Semiconductors
• Observation of Valley Zeeman and Quantum Hall Effects at Q Valley of Few-Layer Transition Metal Disulfides
• Gate-Defined One-Dimensional Channel and Broken Symmetry States in MoS${}_2$ van der Waals Heterostructures
• Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides
• Fast relaxation of photo-excited carriers in 2D transition metal dichalcogenides
• Hybrid $\mathbf{k}\cdot \mathbf{p}$-tight-binding model for intersubband optics in atomically thin InSe films
• Triangular lattice exciton model

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• Photoluminescence kinetics of dark and bright excitons in atomically thin MoS${}_2$
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