Advanced Simulation and Computing Laboratory (ASCL), Mechanical Engineering Department, Imam Khomeini International University, Qazvin 3414896818, Iran.
Phys Chem Chem Phys. 2019 Jan 30;21(5):2507-2512. doi: 10.1039/c8cp06992a.
The rate of heat dissipation from a 2D nanostructure strongly depends on the interfacial thermal conductance with its substrate. In this paper, the interfacial thermal conductance of carbon-nitride 2D nanostructures (C3N, C2N, C3N4's) with silica substrates was investigated using transient molecular dynamics simulations. It was found that a 2D nanostructure with higher thermal conductivity, has a lower value of interfacial thermal conductance with the silica substrate. The thermal conductivity of suspended carbon-nitride 2D nanostructures was also calculated using the Green-Kubo formalism and compared with that of graphene as a reference structure. It was found that the thermal conductivities of C3N, C2N, C3N4 (s-triazine) and C3N4 (tri-triazine) are respectively 62%, 4%, 4% and 2% that of graphene; while their interfacial thermal conductances with silica are 113%, 171%, 212% and 188% that of graphene. These different behaviors of the thermal conductivity and the interfacial thermal conductance with the substrate may be important in the thermal management of carbon-nitride 2D nanostructures in nanoelectronics.
二维纳米结构的散热速率强烈依赖于其与衬底的界面热导。本文采用瞬态分子动力学模拟研究了与二氧化硅衬底的碳氮化物二维纳米结构（C3N、C2N、C3N4）的界面热导。结果表明，导热率较高的二维纳米结构与二氧化硅衬底的界面热导较低。还使用格林-库伯形式主义计算了悬浮碳氮化物二维纳米结构的热导率，并将其与参考结构石墨烯进行了比较。结果表明，C3N、C2N、C3N4（均三嗪）和 C3N4（三嗪）的热导率分别为石墨烯的 62%、4%、4%和 2%；而它们与二氧化硅的界面热导分别是石墨烯的 113%、171%、212%和 188%。这种与衬底的热导率和界面热导的不同行为可能在纳米电子学中对碳氮化物二维纳米结构的热管理很重要。
