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 Σ valleys and the valence band Γ 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 kBT of a valley minimum changes with layer thickness In all cases, the maximum ZT coincides with the greatest near-degeneracy within kBT 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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Electronic and thermoelectric properties of few-layer transition metal dichalcogenides.

The layered transition metal dichalcogenides have attracted considerable interest for their unique electronic and optical properties. While the monolayer MoS2 exhibits a direct bandgap, the multilayer MoS2 is an indirect bandgap semiconductor and generally optically inactive. Here we report electric-field-induced strong electroluminescence in multilayer MoS2. We show that GaN-Al2O3-MoS2 and GaN-Al2O3-MoS2-Al2O3-graphene vertical heterojunctions can be created with excellent rectification behaviour. Electroluminescence studies demonstrate prominent direct bandgap excitonic emission in multilayer MoS2 over the entire vertical junction area. Importantly, the electroluminescence efficiency observed in multilayer MoS2 is comparable to or higher than that in monolayers. This strong electroluminescence can be attributed to electric-field-induced carrier redistribution from the lowest energy points (indirect bandgap) to higher energy points (direct bandgap) in k-space. The electric-field-induced electroluminescence is general for other layered materials including WSe2 and can open up a new pathway towards transition metal dichalcogenide-based optoelectronic devices.

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Electric-field-induced strong enhancement of electroluminescence in multilayer molybdenum disulfide

Because the surface-to-volume ratio of quasi-two-dimensional materials is extremely high, understanding their surface characteristics is crucial for practically controlling their intrinsic properties and fabricating p-type and n-type layered semiconductors. Van der Waals crystals are expected to have an inert surface because of the absence of dangling bonds. However, here we show that the surface of high-quality synthesized molybdenum disulfide (MoS2) is a major n-doping source. The surface electron concentration of MoS2 is nearly four orders of magnitude higher than that of its inner bulk. Substantial thickness-dependent conductivity in MoS2 nanoflakes was observed. The transfer length method suggested the current transport in MoS2 following a two-dimensional behavior rather than the conventional three-dimensional mode. Scanning tunneling microscopy and angle-resolved photoemission spectroscopy measurements confirmed the presence of surface electron accumulation in this layered material. Notably, the in situ-cleaved surface exhibited a nearly intrinsic state without electron accumulation.

Two-dimensional electronic transport and surface electron accumulation in MoS2.

The thermoelectric properties of MoS2 armchair nanoribbons with different width are studied by using first-principles calculations and Boltzmann transport theory, where the relaxation time is predicted from deformation potential theory. Due to the dangling bonds at the armchair edge, there is obvious structure reconstruction of the nanoribbons which plays an important role in governing the electronic and transport properties. The investigated armchair nanoribbons are found to be semiconducting with indirect gaps, which exhibit interesting width-dependent oscillation behavior. The smaller gap of nanoribbon with width N = 4 (Here, N represents the number of dimer lines or zigzag chains across the ribbon width) leads to a much larger electrical conductivity at 300 K, which outweighs the relatively larger electronic thermal conductivity when compared with those of N = 5, 6. As a result, the ZT values can be optimized to 3.4 (p-type) and 2.5 (n-type) at room temperature, which significantly exceed the performance of most laboratory results reported in the literature.

MoS2 nanoribbons as promising thermoelectric materials

We systematically study the effect of high pressure on the structure, electronic structure, and transport properties of 2H-MoS2, based on first-principles density functional calculations and the Boltzmann transport theory. Our calculation shows a vanishing anisotropy in the rate of structural change at around 25 GPa, in agreement with the experimental data. A conversion from van der Waals to covalent-like bonding is seen. Concurrently, a transition from semiconductor to metal occurs at 25 GPa from band structure calculation. Our transport calculations also find pressure-enhanced electrical conductivities and significant values of the thermoelectric figure of merit over a wide temperature range. Our study supplies a new route to improve the thermoelectric performance of MoS2 and of other transition metal dichalcogenides by applying hydrostatic pressure.

S.R.Guha Thakurta

Papers

Electrical conductivity, thermoelectric power and hall effect in p-type molybdenite (MoS2) crystal