Nano Research

Article Title

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


MoS2, interfacial the rmalconductance, thermal management


The thermal conductance across the one-dimensional (1D) interface between aMoS2 monolayer and Au electrode (edge-contact) has been investigated usingmolecular dynamics simulations. Although the thermal conductivity of monolayerMoS2 is 2–3 orders of magnitude lower than that of graphene, the covalentbonds formed at the interface enable interfacial thermal conductance (ITC) thatis comparable to that of a graphene–metal interface. Each covalent bond at theinterface serves as an independent channel for thermal conduction, allowingITC to be tuned linearly by changing the interfacial bond density (controlling Svacancies). In addition, different Au surfaces form different bonding configurations,causing large ITC variations. Interestingly, the S vacancies in the central regionof MoS2 only slightly affect the ITC, which can be explained by a mismatch ofthe phonon vibration spectra. Further, at room temperature, ITC is primarilydominated by phonon transport, and electron–phonon coupling plays a negligiblerole. These results not only shed light on the phonon transport mechanismsacross 1D metal–MoS2 interfaces, but also provide guidelines for the design andoptimization of such interfaces for thermal management in MoS2-based electronicdevices.

Graphical Abstract


Tsinghua University Press