Electronic and Thermoelectric Properties of Few-Layer Transition Metal Dichalcogenides

Abstract

The electronic and thermoelectric properties of one to four monolayers of MoS${}_2$, MoSe${}_2$, WS${}_2$, and WSe${}_2$ are calculated. For few layer thicknesses,the near degeneracies of the conduction band $K$ and $\Sigma$ valleys and the valence band $\Gamma$ and $K$ valleys enhance the n-type and p-type thermoelectric performance. The interlayer hybridization and energy level splitting determine how the number of modes within $k_{B}T$ of a valley minimum changes with layer thickness. In all cases, the maximum ZT coincides with the greatest near-degeneracy within $k_{B}T$ of the band edge that results in the sharpest turn-on of the density of modes. The thickness at which this maximum occurs is, in general, not a monolayer. The transition from few layers to bulk is discussed. Effective masses, energy gaps, power-factors, and ZT values are tabulated for all materials and layer thicknesses.

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