Theoretical study of thermoelectric properties of MoS2Theoretical study of thermoelectric properties of MoS2Theoretical study of thermoelectric properties of MoS2

We systematically studied the thermoelectric properties of MoS2 with doping based on the Boltzmann transport theory and first-principles calculations. We obtained an optimal doping region （around 1019 cm-3） for thermoelectric properties along in-plane and cross-plane directions. MoS2 in the optimal doping region has a vanishingly small anisotropy of ther- mopower possibly due to the decoupling of in-plane and cross-plane conduction channels, but big anisotropies of electrical conductivity cr and electronic thermal conductivity ke arising from the anisotropic electronic scattering time. The ~ is comparable to the lattice counterpart k1 in the plane, while tq dominates over tee across the plane, The figure of merit ZT can reach 0.1 at around 700 K with in-plane direction preferred by doping.