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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

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

Jin Zelin Z Liao Quanwen Q Fang Haisheng H Liu Zhichun Z Liu Wei W Ding Zhidong Z Luo Tengfei T Yang Nuo N

Scientific reports 20151217

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 possibili ...[more]

PMID: 26677953

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