• 文献标题:   Tailoring thermal transport properties of graphene by nitrogen doping
  • 文献类型:   Article
  • 作  者:   ZHANG TT, LI JH, CAO YW, ZHU LY, CHEN GB
  • 作者关键词:   nitrogendoped graphene, thermal conductivity, nonequilibrium molecular dynamic, phonon group velocity, modeling simulation
  • 出版物名称:   JOURNAL OF NANOPARTICLE RESEARCH
  • ISSN:   1388-0764 EI 1572-896X
  • 通讯作者地址:   Huaiyin Normal Univ
  • 被引频次:   2
  • DOI:   10.1007/s11051-017-3749-2
  • 出版年:   2017

▎ 摘  要

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.