Thermal energy transport across the graphene/C₃N interface

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 heterojunction at room temperature is 31.49 GWm⁻²K⁻¹ when heat transfers from C₃N to graphene, which is larger than the value of 28.62 GWm⁻²K⁻¹in the reverse direction, indicating that thermal rectification exists at the interface. The k_eff values of the C₃N/graphene nanoribbon along the direction from C₃N to graphene and the reverse direction are 1183.60 Wm⁻¹K⁻¹ and 1346.51 Wm⁻¹K⁻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.