Electronic and thermoelectric properties of few-layer transition metal dichalcogenides

The electronic and thermoelectric properties of one to four monolayers of MoS2, MoSe2, WS2, and WSe2 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, powerfactors, and ZT values are tabulated for all materials and layer thicknesses. (c) 2014 AIP Publishing LLC.