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−1K−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.
Highlights
Both electron and phonon transport properties of single layer MoS2 (SLMoS2) are studied
Wu et al has experimentally reported a value of S as 30 mV/K for SLMoS225, which indicates an appealing potential for thermoelectric applications
Jiang et al claimed that κp of SLMoS2 nanoribbon was around 5 Wm−1K−1 at room temperature by molecular dynamics (MD) simulations[26]
Summary
Both electron and phonon transport properties of single layer MoS2 (SLMoS2) are studied. The thermal conductivity of SLMoS2 is calculated to be as high as 116.8 Wm−1K−1 by equilibrium molecular dynamics simulations. 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. The graphene, as the first two dimensional material, has extraordinary electronic property as well as super high thermal conductivity[16]. Different from graphene, single layer MoS2 (SLMoS2) is a semiconductor and has a direct band-gap[18], which enables its wide applications in electronic and optical devices, such as field effect transistor[19]. Li et al calculated the intrinsic electrical transport and electron-phonon interaction properties of SLMoS222. Liu et al claimed that the basal-plane thermal conductivity www.nature.com/scientificreports/
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