Insights into thermal transport property of monolayer C${}_4$N${}_3$H: a first-principles study

Abstract

The electronic and thermal transport properties have been systematically investigated in monolayer C${}_4$N${}_3$H with first-principles calculations. The intrinsic thermal conductivity of monolayer C${}_4$N${}_3$H was calculated coupling with phonons Boltzmann transport equation. For monolayer C${}_4$N${}_3$H, the thermal conductivity (\k{appa}) (175.74 and 157.90 W m-1K-1 with a and b-plane, respectively) is significantly lower than that of graphene (3500 Wm${}^{-1}$K${}^{-1}$) and C3N(380 Wm${}^{-1}$K${}^{-1}$). Moreover, it is more than the second time higher than C${}_2$N (82.88 Wm${}^{-1}$K${}^{-1}$) 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 C${}_4$N${}_3$H, graphene, C${}_2$N and C${}_3$N has been discussed. This work highlights the essence of phonon transport in new monolayer material.

25 pages, 8 figures

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