Hybrid k.p tight-binding model for subbands and infrared intersubband optics in few-layer films of transition-metal dichalcogenides: MoS2, MoSe2, WS2, and WSe2

David Ruiz-Tijerina, Mark Danovich, Celal Yelgel, Viktor Zolyomi, Vladimir Fal'ko

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    Abstract

    We present a density functional theory parametrized hybrid k·p tight binding model for electronic properties of atomically thin films of transition-metal dichalcogenides, 2H-MX2 (M=Mo, W; X=S, Se). We use this model to analyze intersubband transitions in p- and n-doped 2H−MX2 films and predict the line shapes of the intersubband excitations, determined by the subband-dependent twodimensional 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-MX2
    family with thicknesses of N = 2 to 7 layers densely cover the infrared spectral range of wavelengths between 2 and 30 μm. 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 o↵er interesting opportunities for quantum Hall effect studies in these systems.
    Original languageEnglish
    Article number035411
    JournalPhysical Review B
    Volume98
    Issue number3
    Early online date6 Jul 2018
    DOIs
    Publication statusPublished - 6 Jul 2018

    Keywords

    • Transition metal dichalcogenides
    • Quantum wells
    • Optoelectronics
    • 2D materials

    Research Beacons, Institutes and Platforms

    • National Graphene Institute

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