MoS2 nano flakes with self-adaptive contacts for efficient thermoelectric energy harvesting

We examine the potential of the low-dimensional material MoS2 for the efficient conversion of waste heat to electricity via the Seebeck effect. Recently monolayer MoS2 nano flakes with self-adaptive Mo6S6 contacts were formed, which take advantage of mechanical stability and chemical covalent bonding to the MoS2. Here, we study the thermoelectric properties of these junctions by calculating their conductance, thermopower and thermal conductance due to both electrons and phonons. We show that thermoelectric figures of merit ZT as high as ∼2.8 are accessible in these junctions, independent of the flake size and shape, provided the Fermi energy is close to a band edge. We show that Nb dopants as substituents for Mo atoms can be used to tune the Fermi energy, and despite the associated inhomogeneous broadening, room temperature values as high as ZT ∼ 0.6 are accessible, increasing to 0.8 at 500 K