Layer thickness-dependent phonon properties and thermal conductivity of MoS2

Abstract

For conventional materials, the thermal conductivity of thin film is usually suppressed when the thickness decreases due to phonon-boundary scattering. However, this is not necessarily true for the van der Waals solids if the thickness is reduced to only a few layers. In this letter, the layer thickness-dependent phonon properties and thermal conductivity in the few-layer MoS2 are studied using the first-principles-based Peierls-Boltzmann transport equation approach. The basal-plane thermal conductivity is found to monotonically reduce from 138 W/mK to 98 W/mK for naturally occurring MoS2, and from 155 W/mK to 115 W/mK for isotopically pure MoS2, when its thickness increases from one layer to three layers. The thermal conductivity of tri-layer MoS2 approaches to that of bulk MoS2. Both the change of phonon dispersion and the thickness-induced anharmonicity are important for explaining such a thermal conductivity reduction. The increased anharmonicity in bi-layer MoS2 results in stronger phonon scattering for ZAi modes, which is linked to the breakdown of the symmetry in single-layer MoS2.

8 Figures, 27 pages

References in corpus (6)

• First-principles study of anisotropic thermoelectric transport properties of IV-VI semiconductor compounds SnSe and SnS
• Phonon Transport in Single-Layer Transition Metal Dichalcogenides: a First-Principles Study
• First-Principles Prediction of Phononic Thermal Conductivity of Silicene: a Comparison with Graphene
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• Layer thickness-dependent phonon properties and thermal conductivity of MoS2
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