• 文献标题:   Temperature distribution in graphene doped with nitrogen and graphene with grain boundary
  • 文献类型:   Article
  • 作  者:   LOTFI E, NEEKAMAL M
  • 作者关键词:   graphene, nitrogendoped graphene, grain boundarie, temperature distribution, thermal fluctuation, molecular dynamics simulation
  • 出版物名称:   JOURNAL OF MOLECULAR GRAPHICS MODELLING
  • ISSN:   1093-3263 EI 1873-4243
  • 通讯作者地址:   Shahid Rajaee Teacher Training Univ
  • 被引频次:   5
  • DOI:   10.1016/j.jmgm.2017.03.005
  • 出版年:   2017

▎ 摘  要

Graphene doped with nitrogen exhibits unique properties different than perfect graphene. The temperature distribution in nitrogen-doped graphene (N-graphene) and in the graphene with grain boundary is investigated using molecular dynamics simulations. The temperature distribution in nitrogen-doped graphene nanoribbon, containing two types of grain boundaries, was found to be sensitive to the number of dopants and grain boundary. We also found that there is a remarkable temperature gap in the temperature profile of N-graphene nanoribbon-containing a grain boundary. For any doping ratio N/C we found that the nitrogen atoms enhance roughness of N-graphene and decrease thermal conductivity. (C) 2017 Elsevier Inc. All rights reserved.