Thermal conduction mechanism of graphene-like carbon nitride structure (C3N) br

R Guo-Liang and S Kai-Bo and L Yong-Jia and L Ying-Guang, ACTA PHYSICA SINICA, 72, 013102 (2023).

DOI: 10.7498/aps.72.20221441

As a new graphene-based two-dimensional semiconductor material, C3N has received extensive attentionfrom researchers due to its excellent mechanical and electronic properties. Whether there is any difference in thephonon transport mechanism among different C3N structures remains to be further investigated. Therefore, fourkinds of C3N structures with different patterns are constructed in this paper, and their thermal conductionmechanisms are studied by the non-equilibrium molecular dynamics (NEMD) method. The research results areshown as follows. 1) Among these four patterns, the C3N (M3) with the perfect structure has the highestthermal conductivity, followed by M1, and M4 has the lowest thermal conductivity. 2) Moreover, the thermalconductivities of C3N with different patterns have obviously different size and temperature effects. When thesample length is short, the phonon transport is mainly ballistic transport, while diffusion transport dominatesthe heat transport when the sample length further increases. As the temperature increases, Umklapp scatteringdominates the heat transport, making the thermal conductivity and temperature show a 1/T trend. 3) Comparingwith M3 , the patterns of M1 and M4 have large phonon band gaps, and their dispersion curves are furthersoftened. At the same time, regardless of low-frequency or high-frequency phonons, localized features appear inthe M1 and M4 (especially the M4), which has a significant inhibitory effect on thermal conductivity. Thispaper provides an idea for the better design of thermal management materials

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