Investigation on the thermoelectric performance of monolayer MoS2

First principles-based calculations of the electronic and phonon properties of monolayer MoS₂ are performed to assess the thermoelectric performance of this 2D material. By comparing monolayer MoS₂ to bulk Bi₂Te₃, a good and well-characterized thermoelectric, it is found that the intrinsic properties of MoS₂ are similar to Bi₂Te₃ in terms of thermoelectric figure-of-merit. While the advantage of Bi₂Te₃ is tied to its low lattice thermal conductivity, MoS₂ shows a potentially much larger power factor, depending on the mean-free-path and packing density.