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.

中文翻译：

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MoS 2-石墨烯面内接触，实现高界面导热

最近的研究表明，二维（2D）MoS ₂表现出较低的面内和面间热导率。这对基于MoS ₂的电子设备中的热管理提出了重大挑战。为了解决这一挑战，我们设计了MoS _2-石墨烯界面，该界面充分利用了石墨烯（一种具有很高导热性的2D材料）。首先，我们从头开始原子模拟，以了解界面处的键合和结构稳定性。我们设计的界面（通过Mo和C原子之间的强共价键连接）在能量上稳定。然后，我们进行了分子动力学模拟，以研究这些材料中的界面热导率。出乎意料的是，界面导热率很高，可与共价键合的石墨烯-金属界面相媲美。重要的是，每个Mo-C界面键都是一个独立的热通道，通过控制界面处的Mo空位浓度，可以调节界面的热导率。本工作为基于MoS ₂的电子设备提供了可行的热量管理策略。