Tailoring thermal transport properties of graphene by nitrogen doping
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- 作者：Tingting Zhang ; Jianhua Li ; Yuwei Cao ; Liyan Zhu…
- 关键词：Nitrogen ; doped graphene ; Thermal conductivity ; Non ; equilibrium molecular dynamics ; Phonon group velocity ; Modeling and simulation
- 刊名：Journal of Nanoparticle Research
- 出版年：2017
- 出版时间：February 2017
- 年：2017
- 卷：19
- 期：2
- 全文大小：
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Nanotechnology; Inorganic Chemistry; Characterization and Evaluation of Materials; Physical Chemistry; Optics, Lasers, Photonics, Optical Devices;
- 出版者：Springer Netherlands
- ISSN：1572-896X
- 卷排序：19
文摘
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.