MoS₂-graphene in-plane contact for high interfacial thermal conduction

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.