Thermal conductivity of monolayer MoS2, MoSe2, and WS2: Interplay of mass effect, interatomic bonding and anharmonicity

By Bo Peng, Hao Zhang, Hezhu Shao, Yuchen Xu, Xiangchao Zhang, Heyuan Zhu. 2015

272 citations recorded by the source corpus.

Phonons are essential for understanding the thermal properties in monolayer transition metal dichalcogenides, which limit their thermal performance for potential applications. We investigate the lattice dynamics and thermodynamic properties of MoS2, MoSe2, and WS2 by first principles calculations. The obtained phonon frequencies and thermal conductivities agree well with the measurements. Our results show that the thermal conductivity of MoS2 is highest among the three materials due to its much lower average atomic mass. We also discuss the competition between mass effect, interatomic bonding and anharmonic vibrations in determining the thermal conductivity of WS2. Strong covalent W-S bonding and low anharmonicity in WS2 are found to be crucial in understanding its much higher thermal conductivity compared to MoSe2.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/4ee06dc2667db2cf9c13f2b4fa916de53b6a9b12

Citations in the corpus

• Graphene related materials for thermal management (2019, unknown): “Theoretical predictions based on the phonon Boltzmann transport equation have found that monolayer MS2 is able to achieve thermal conductivity as high as 142 W m−1 K−1 at RT, then followed by MoS2 (103 W m−1 K−1) and MoSe2 (54 W m−1 K−1) [232].”