Thermal energy transport across the graphene/C3N interface

JR Song and ZH Xu and XD He, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 157, 119954 (2020).

DOI: 10.1016/j.ijheatmasstransfer.2020.119954

In-plane heterojunctions, obtained by seamless joining two or more nanoribbon edges of isolated two-dimensional atomic crystals such as C3N and graphene, are emerging nanomaterials for the development of future multifunctional devices. The thermal transport behavior at the interface of these heterojunctions plays a pivotal role in determining their thermal conductivity and functional performance. Using molecular dynamics simulations, the interfacial thermal conductance G and effective thermal conductivity k(eff) of C3N/graphene in-plane heterojunctions are investigated. The value of G for the C3N/graphene hetero-junction at room temperature is 31.49 GWm(-2)K(-1) when heat transfers from C3N to graphene, which is larger than the value of 28.62 GWm(-2)K(-1) in the reverse direction, indicating that thermal rectification exists at the interface. The keffvalues of the C3N/graphene nanoribbon along the direction from C3N to graphene and the reverse direction are 1183.60 Wm(-1)K(-1) and 1346.51 Wm(-1)K(-1), respectively. In addition, the G and k(eff) of heterojunctions are effectively manipulated by changing the temperature, doping with nitrogen, applying strain and employing a substrate. A vibrational spectral analysis is performed to explore the thermal transport mechanism. The thermal energy transport across C3N/graphene interfaces is enhanced by increasing the size, temperature, nitrogen doping concentration, and compressive strain perpendicular to the heat flux direction or by depositing the materials on an amorphous silicon dioxide substrate. Furthermore, increasing the temperature and compressive strain are efficient methods to increase k(eff). The results provide valuable insights into the design and application of C3N/graphene-based electronic devices. (C) 2020 Elsevier Ltd. All rights reserved.

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