A Revisit to High Thermoelectric Performance of Single-layer MoS2

A Revisit to High Thermoelectric Performance of Single-layer MoS2

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 molecular dy...

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Veröffentlicht in:arXiv.org 2015-04
Hauptverfasser: Zelin Jin, Liao, Quanwen, Fang, Haisheng, Liu, Zhichun, Liu, Wei, Ding, Zhidong, Luo, Tengfei, Yang, Nuo
Format: Artikel
Sprache:eng
Schlagworte:
Electrical resistivity
First principles
Heat conductivity
Heat transfer
Mathematical analysis
Molecular dynamics
Molybdenum disulfide
Phonons
Physics - Materials Science
Physics - Mesoscale and Nanoscale Physics
Thermal conductivity
Transport properties
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Zusammenfassung: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 molecular dynamics (MD) simulations. The predicted value of ZT is as high as 0.26 at 500K. 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.
ISSN:2331-8422
DOI:10.48550/arxiv.1504.03852