Abstract By using non-equilibrium molecular dynamics simulations, we investigated the impacts from nitrogen doping on the thermal conductivity of bilayer graphene. The results show thermal conductivity of nitrogen-doped bilayer graphene in plane directions are significantly reduced with the increase of nitrogen doping concentration. However, the variation of thermal conductivity with changes in temperature is less significant compare with that of perfect bilayer graphene. In addition, the thermal conductivity of nitrogen-doped bilayer graphene shows nonlinear trend when changing the nitrogen impurity location. The underlying physical mechanism of the simulation results are analyzed from phonon spectrum and phonon relaxation time perspectives, suggesting that phonon scatterings and phonon modes mismatches are the main sources of our simulation results. Based on these investigations, an effective guidance to the applications of nitrogen-doped bilayer graphene in nanosacle electronic devices is proposed.

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氮掺杂双层石墨烯热导率的分子动力学研究

摘要 通过使用非平衡分子动力学模拟，我们研究了氮掺杂对双层石墨烯热导率的影响。结果表明，随着氮掺杂浓度的增加，氮掺杂双层石墨烯在平面方向的热导率显着降低。然而，与完美的双层石墨烯相比，热导率随温度变化的变化不那么显着。此外，氮掺杂双层石墨烯的热导率在改变氮杂质位置时呈现非线性趋势。从声子谱和声子弛豫时间的角度分析了模拟结果的潜在物理机制，表明声子散射和声子模式不匹配是我们模拟结果的主要来源。基于这些研究，提出了对氮掺杂双层石墨烯在纳米电子器件中应用的有效指导。