A Revisit to High Thermoelectric Performance of Single-layer MoS2

TL;DR

This paper investigates the electron and phonon transport properties of single-layer MoS2 using first-principles calculations, revealing its potential for thermoelectric applications with room for performance enhancement.

Contribution

It provides a comprehensive analysis of electrical and thermal conductivities of SLMoS2, highlighting the high thermal conductivity and potential for ZT improvement through phonon engineering.

Findings

Thermal conductivity of SLMoS2 is 116.8 W/mK.

Predicted ZT value is 0.26 at 500K.

Phonon engineering could significantly enhance ZT.

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 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.