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 $M{X}_{2}$ (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 those considered, ${\mathrm{WS}}_{2}$ 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 $M{X}_{2}$ crystals with an exception of ${\mathrm{MoSe}}_{2}$ 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.