论文标题
对单层c $ _4 $ n $ _3 $ h的洞察力的见解：第一原理研究
Insights into thermal transport property of monolayer C$_4$N$_3$H: a first-principles study
论文作者
论文摘要
通过第一原理计算，已在单层C $ _4 $ n $ _3 $ h中系统地研究了电子和热运输属性。单层C $ _4 $ n $ _3 $ h的固有导热率与Phonons Boltzmann传输方程式计算。对于单层C $ _4 $ n $ _3 $ H，分别带有A和B平面的热导率（\ k {appa}）（175.74和175.74和157.90 W M-1K-1）显着低于石墨烯（3500 wm $ $^{ - 1} $ K $^{-1} $^{ - 1} $^{ - 1} $）和C3（380） wm $^{ - 1} $ k $^{ - 1} $）。此外，它比第二次高于c $ _2 $ n（82.88 wm $^{ - 1} $ k $^{ - 1} $在300 k处。此外，详细讨论了组的速度，放松时间，轻松的时间，无声的时间，无声的时间，以及不同的Phonon分支的贡献。对单层C $ _4 $ n $ _3 $ h，Graphene，c $ _2 $ n和c $ _3 $ n的2D结构之间的热传输字符进行了比较。这项工作突出了新单层材料中声子运输的本质。
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.
