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

Abstract

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.