Thermal transport properties of metal/MoS2 interfaces from first principles

Abstract

Thermal transport properties at the metal/MoS2 interfaces are analyzed by using an atomistic phonon transport model based on the Landauer formalism and first-principles calculations. The considered structures include chemisorbed Sc(0001)/MoS2 and Ru(0001)/MoS2, physisorbed Au(111)/MoS2, as well as Pd(111)/MoS2 with intermediate characteristics. Calculated results illustrate a distinctive dependence of thermal transfer on the details of interfacial microstructures. More specifically, the chemisorbed case with a stronger bonding exhibits a generally smaller interfacial thermal resistance than the physisorbed. Comparison between metal/MoS2 and metal/graphene systems suggests that metal/MoS2 is significantly more resistive. Further examination of lattice dynamics identifies the presence of multiple distinct atomic planes and bonding patterns at the interface as the key origin of the observed large thermal resistance.

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Cited by in corpus (4)

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• Cross-plane enhanced thermoelectricity and phonon suppression in graphene/MoS2 van der Waals heterostructures
• Picosecond Transient Thermoreflectance for Thermal Conductivity Characterization
• Titanium Contacts to MoS2 with Interfacial Oxide: Interface Chemistry and Thermal Transport