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.
@article{arxiv.1504.03852,
title = {A Revisit to High Thermoelectric Performance of Single-layer MoS2},
author = {Zelin Jin and Quanwen Liao and Haisheng Fang and Zhichun Liu and Wei Liu and Zhidong Ding and Tengfei Luo and Nuo Yang},
journal= {arXiv preprint arXiv:1504.03852},
year = {2015}
}