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Recent studies have indicated that two-dimensional (2D) MoS2 exhibits low in-plane and inter-plane thermal conductivities. This poses a significant challenge to heat management in MoS2-based electronic devices. To address this challenge, we have designed MoS2-graphene interfaces that fully utilize graphene, a 2D material that exhibits very high thermal conductivity. First, we performed ab initio atomistic simulations to understand bonding and structural stability at the interfaces. The interfaces that we designed, which were connected via strong covalent bonds between Mo and C atoms, were energetically stable. We then performed molecular dynamics simulations to investigate interfacial thermal conductance in these materials. Surprisingly, the interfacial thermal conductance was high and comparable to those of covalently bonded graphene-metal interfaces. Importantly, each interfacial Mo–C bond served as an independent thermal channel, enabling modulation of the interfacial thermal conductance by controlling the Mo vacancy concentration at the interface. The present work provides a viable heat management strategy for MoS2-based electronic devices.
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