Thermal conduction across the one-dimensional interface between a MoS2 monolayer and metal electrode

XJ Liu and G Zhang and YW Zhang, NANO RESEARCH, 9, 2372-2383 (2016).

DOI: 10.1007/s12274-016-1124-8

The thermal conductance across the one-dimensional (1D) interface between a MoS2 monolayer and Au electrode (edge-contact) has been investigated using molecular dynamics simulations. Although the thermal conductivity of monolayer MoS2 is 2-3 orders of magnitude lower than that of graphene, the covalent bonds formed at the interface enable interfacial thermal conductance (ITC) that is comparable to that of a graphene-metal interface. Each covalent bond at the interface serves as an independent channel for thermal conduction, allowing ITC to be tuned linearly by changing the interfacial bond density (controlling S vacancies). In addition, different Au surfaces form different bonding configurations, causing large ITC variations. Interestingly, the S vacancies in the central region of MoS2 only slightly affect the ITC, which can be explained by a mismatch of the phonon vibration spectra. Further, at room temperature, ITC is primarily dominated by phonon transport, and electron-phonon coupling plays a negligible role. These results not only shed light on the phonon transport mechanisms across 1D metal-MoS2 interfaces, but also provide guidelines for the design and optimization of such interfaces for thermal management in MoS2-based electronic devices.

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