A Revisit to High Thermoelectric Performance of Single-layer MoS2.

ABSTRACT: Both electron and phonon transport properties of single layer MoS2 (SLMoS2) are studied. Based on first-principles calculations, the electrical conductivity of SLMoS2 is calculated by Boltzmann equations. The thermal conductivity of SLMoS2 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 SLMoS2-based materials.

SUBMITTER: Jin Z 

PROVIDER: S-EPMC4683674 | biostudies-literature | 2015 Dec

REPOSITORIES: biostudies-literature