Modulation of the thermal conductivity, interlayer thermal resistance, and interfacial thermal conductance of C2N

JR Song and ZH Xu and XD He and XG Liang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9648-9658 (2022).

DOI: 10.1039/d1cp05574g

C2N, a novel 2D semiconductor with orderly distributed holes and nitrogen atoms, has attracted significant attention due to its possible practical applications. This paper investigates the in-plane thermal conductivity and interlayer thermal resistance of C2N and the interfacial thermal conductance of in-plane heterostructures assembled by C2N and carbonized C2N(C-C2N) using molecular dynamics simulations. The in-plane thermal conductivities of C2N monolayers along zigzag and armchair directions are 73.2 and 77.3 W m(-1) K-1, respectively, and can be effectively manipulated by point defects, chemical doping, and strain engineering. Remarkably, nitrogen vacancies have a more substantial impact on reducing the thermal conductivity than carbon vacancies because of the more pronounced suppression of the high-frequency peaks. The difference in doping sites leads to a change in phonon mode localization. When the C2N size is small, as the tensile strain increases, k(i) is affected by dimensional lengthening due to stretching in addition to tensile strain. The interlayer thermal resistance decreases with increasing layer number and interlayer coupling strength. The AA stacking gives rise to a lower thermal resistance than the AB stacking when the heat flow passes through the multilayer due to the weaker in-plane bonding strength. Moreover, various possible atomic structures of C2N/C-C2N in-plane heterojunctions and the effect of carbon and nitrogen vacancies on interfacial thermal conductance are explored. The results provide valuable insights into the thermal transport properties in the application of C2N-based electronic devices.

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