Mass difference and polarization lead to low thermal conductivity of graphene-like carbon nitride (C3N)

The newly synthesized two-dimensional polyaniline (C3N) of graphene family attracted extensive research attention due to extraordinary electrical and electron-related properties, but its thermal properties have still been in its infancy although the thermal management is of critical importance for the performance and reliability of electron-related devices. Herein, we investigated the thermal transport properties of single-layer C3N with different system size by utilizing non-equilibrium molecular dynamics simulations. Compared with the graphene, the analysis of lattice dynamics and electron density distribution revealed that the lower thermal conductivity of single-layer C3N stems from the disorders from mass difference and the polarization from asymmetric electrical difference density. Moreover, the temperature dependence of thermal conductivity of single-layer C3N approaches κ ∼ T−1 when the system size increases. Our studies provide more physical insights into the thermal transport of emerging two-dimensional polymeric carbon nitride materials.