Insights into thermal transport property of monolayer C4N3H: A first-principles study

Abstract The electronic and thermal transport properties havebeen systematically investigated in monolayer C4N3H withfirst-principles calculations. The intrinsic thermal conductivity of monolayer C4N3H was calculated coupling with phonons Boltzmann transport equation. For monolayer C4N3H, the thermal conductivity (κ) (175.74 and 157.90 W m−1K−1 with a and b-plane, respectively) is significantly lower than that of graphene (3500 W m−1K−1) and C3N(380 W m−1K−1). Moreover, it is more than the second time higher than C2N (82.88 W m−1K−1) at 300 K. Furthermore, the group velocities, relax time, anharmonicity, as well as the contribution from different phonon branches, were thoroughly discussed in detail. A comparison of the thermal transport characters among 2D structure for monolayer C4N3H, graphene, C2N and C3N has been discussed. This work highlights the essence of phonon transport in new monolayer material.