MoS2-graphene in-plane contact for high interfacial thermal conduction
MoS2-graphene in-plane contact for high interfacial thermal conduction
复制标题
DOI：
10.1007/s12274-017-1504-8
复制
发表时间：
2017-09-01
期刊：
影响因子：
9.9
通讯作者：
Zhang, Yong-Wei
中科院分区：
文献类型：
--
作者：
Liu, Xiangjun;Gao, Junfeng;Zhang, Yong-Wei
最近的研究表明，二维MoS2具有较低的面内和面间热导率。这对基于MoS2的电子器件的热管理提出了巨大的挑战。为了应对这一挑战，我们设计了MoS2-石墨烯界面，充分利用了石墨烯，这是一种具有非常高导热系数的2D材料。首先，我们进行了从头算原子模拟，以了解界面的成键和结构稳定性。我们设计的界面，通过Mo和C原子之间的强共价键连接，在能量上是稳定的。然后，我们进行了分子动力学模拟来研究这些材料中的界面热导。令人惊讶的是，界面热导很高，可以与共价键合的石墨烯-金属界面相媲美。重要的是，每个界面Mo-C键都充当一个独立的热通道，通过控制界面上的Mo空位浓度来调节界面热导。本工作为基于MoS_2的电子器件提供了一种可行的热管理策略。
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.