A Revisit to High Thermoelectric Performance of Single-layer MoS2

Zelin Jin; Quanwen Liao; Haisheng Fang; Zhichun Liu; Wei Liu; Zhidong Ding; Tengfei Luo; Nuo Yang

doi:10.1038/srep18342

A Revisit to High Thermoelectric Performance of Single-layer MoS2

Sci Rep. 2015 Dec 17:5:18342. doi: 10.1038/srep18342.

Authors

Zelin Jin^{1

2}, Quanwen Liao³, Haisheng Fang^{1

2}, Zhichun Liu³, Wei Liu³, Zhidong Ding², Tengfei Luo⁴, Nuo Yang^{1

2}

Affiliations

¹ State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology (HUST), Wuhan 430074, People's Republic of China.
² Nano Interface Center for Energy (NICE), School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan 430074, People's Republic of China.
³ School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan 430074, People's Republic of China.
⁴ Department of Aerospace and Mechanical Engineering, University of Notre Dame, Notre Dame, Indiana 46556, USA.

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.

Publication types

Research Support, Non-U.S. Gov't