Tailoring thermal transport properties of graphene by nitrogen doping

Tailoring thermal transport properties of graphene by nitrogen doping
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通过氮掺杂调整石墨烯的热传输特性

DOI:
10.1007/s11051-017-3749-2
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发表时间:
2017-02
影响因子:
2.5
通讯作者:
Chen Guibin
Chen Guibin
中科院分区:
材料科学4区
文献类型:
--
作者:
Zhang Tingting;Li Jianhua;Cao Yuwei;Zhu Liyan;Chen Guibin

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通过非平衡分子动力学(NEMD)模拟,仔细研究了两种不同的氮掺杂构型,类石墨和类吡啶氮掺杂(以下分别表示为石墨-N和吡啶-N)对石墨烯热传导的影响。吡啶氮掺杂石墨烯的热导率比石墨氮掺杂样品受到更强烈的抑制,这可以从氮和碳原子之间的键强度、声子群速度、声子态密度、参与比和声子传输的变化来很好地理解。我们的研究表明,吡啶氮掺杂是调节石墨烯热传导的有效方法,特别是对于要求低热导率的情况,例如热电应用和热屏蔽。
The influence of two different nitrogen doping configurations, graphite-like and pyridinic-like nitrogen doping (denoted as graphite-N and pyridinic-N hereafter, respectively), on the thermal conduction of graphene is carefully studied via non-equilibrium molecular dynamic (NEMD) simulations. The thermal conductivity is more strongly suppressed in the pyridinic-N-doped graphene than that in the graphite-N-doped sample, which can be well understood from the changes in bond strength between nitrogen and carbon atoms, phonon group velocities, phonon density of states, participation ratio, and phonon transmission. Our study indicates that the pyridinic-N doping is an efficient method to tune the thermal conduction in graphene, especially for the situation where low thermal conductivity is requested, e.g., thermoelectric applications and thermal shielding.
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发表时间: 2006-07-20
期刊: NATURE
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