title: 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.
authors.affiliation: State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology (HUST), Wuhan 430074, People's Republic of China.|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.
authors.forename: Zelin
authors.initials: Z
authors.lastname: Jin
authors.affiliation: School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan 430074, People's Republic of China.
authors.forename: Quanwen
authors.initials: Q
authors.lastname: Liao
authors.affiliation: State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology (HUST), Wuhan 430074, People's Republic of China.|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.
authors.forename: Haisheng
authors.initials: H
authors.lastname: Fang
authors.affiliation: School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan 430074, People's Republic of China.
authors.forename: Zhichun
authors.initials: Z
authors.lastname: Liu
authors.affiliation: School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan 430074, People's Republic of China.
authors.forename: Wei
authors.initials: W
authors.lastname: Liu
authors.affiliation: 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.
authors.forename: Zhidong
authors.initials: Z
authors.lastname: Ding
authors.affiliation: Department of Aerospace and Mechanical Engineering, University of Notre Dame, Notre Dame, Indiana 46556, USA.
authors.forename: Tengfei
authors.initials: T
authors.lastname: Luo
authors.affiliation: State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology (HUST), Wuhan 430074, People's Republic of China.|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.
authors.forename: Nuo
authors.initials: N
authors.lastname: Yang