A Revisit to High Thermoelectric Performance of Single-layer MoS2

Both electron and phonon transport properties of single layer MoS 2 (SLMoS 2 ) are studied. Based on first-principles calculations, the electrical conductivity of SLMoS 2 is calculated by Boltzmann equations. The thermal conductivity of SLMoS 2 is calculated to be as high as 116.8 Wm −1 K −1 by equilibrium molecular dynamics simulations. The predicted value of ZT is as high as 0.11 at 500 K. As the thermal conductivity could be reduced largely by phonon engineering, there should be a high possibility to enhance ZT in the SLMoS 2 -based materials.