Ultralow thermal conductivity in two-dimensional MoO${}_3$

Abstract

Monolayer molybdenum trioxide (MoO${}_3$) is an emerging two-dimensional (2D) material with high electrical conductivity. Using first-principles calculations and a Boltzmann transport theoretical framework, we predict record low room-temperature phonon thermal conductivity (${\kappa }_p$) of 1.57 W/mK and 1.26 W/mK along the principal in-plane directions of MoO${}_3$ monolayer. The behavior is attributed to the combination of soft flexural and in-plane acoustic modes, which are coupled through the finite layer thickness, and to the strong bonding anharmonicity, which gives rise to significant 3- and 4-phonon scattering events. These insights suggest new indicators for guiding the search of 2D materials with low ${\kappa }_p$. Our result motivates experimental ${\kappa }_p$ measurements in MoO${}_3$, and its applications as a thermoelectric and thermally protective material.

arXiv comment6 pages, 5 figures

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Cited by in corpus (1)

• Thermal transport of amorphous carbon and boron-nitride monolayers