Intrinsic Transport Properties of Electrons and Holes in Monolayer Transition Metal Dichalcogenides

Abstract

Intrinsic electron- and hole-phonon interactions are investigated in monolayer transition metal dichalcogenides MX${}_2$ (M=Mo,W; X=S,Se) based on a density functional theory formalism. Due to their structural similarities, all four materials exhibit qualitatively comparable scattering characteristics with the acoustic phonons playing a dominant role near the conduction and valence band extrema at the K point. However, substantial differences are observed quantitatively leading to disparate results in the transport properties. Of the considered, WS${}_2$ provides the best performance for both electrons and holes with high mobilities and saturation velocities in the full-band Monte Carlo analysis of the Boltzmann transport equation. It is also found that monolayer MX${}_2$ crystals with an exception of MoSe${}_2$ generally show hole mobilities comparable to or even larger than the value for bulk silicon at room temperature, suggesting a potential opportunity in p-type devices. The analysis is extended to estimate the effective deformation potential constants for a simplified treatment as well.

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• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• High Performance Single Layered WSe2 p-FETs with Chemically Doped Contacts

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