Using density functional theory and the Boltzmann transport equation for phonons, we demonstrate that the thermal conductivity is massively reduced in monolayer C₃N as compared to isostructural graphene. We show that larger phase space for three-phonon scattering processes is available in monolayer C₃N, which results in much shorter phonon life-times. Although both materials are characterized by sp² hybridisation, anharmonicity effects are found to be enhanced for the C–N and C–C bonds in monolayer C₃N, reflected by a Grüneisen parameter of −8.5 as compared to −2.2 in graphene. The combination of these properties with the fact that monolayer C₃N is organic, non-toxic, and built of earth abundant elements gives rise to great potential in thermoelectric applications.

中文翻译：

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与石墨烯相比，单层C ₃ N中的超低晶格导热率

使用密度泛函理论和声子的玻尔兹曼输运方程，我们证明了与同结构石墨烯相比，单层C ₃ N的导热系数大大降低。我们表明，在单层C ₃ N中可用于三声子散射过程的相空间更大，从而缩短了声子的寿命。尽管两种材料都具有sp ²杂交的特征，但发现单层C ₃ N中C–N和C–C键的非谐性效应得到增强，这与石墨烯中的−2.2相比，通过-8.5的Grüneisen参数反映出来。这些特性与单层C _3的结合N是有机的，无毒的，由丰富的地球元素构成，在热电应用中具有巨大的潜力。