Thermal transport in two-dimensional carbon nitrides: A comparative molecular dynamics study

Carbon Trends(2022)

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摘要
•The thermal conductivities of four 2D carbon nitrides are calculated by EMD, HNEMD and NEMD methods.•The reduction in thermal conductivities of C2N, C3N4s(s-triazine), and C3N4t(t-triazine) induced by the increase of holes and decrease of CC bonds.•Spectral heat current, phonon density of states and phonon participation ratios are used to reveal the physicalmechanism.
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关键词
2D carbon nitrides,Thermal conductivity,Molecular dynamics
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