Temperature distribution in graphene doped with nitrogen and graphene with grain boundary

• Published in: Journal of molecular graphics & modelling Vol. 74; pp. 100 - 104
• Main Authors: Lotfi, Erfan, Neek-Amal, M.
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 01.06.2017
• Subjects: Grain boundaries; Graphene; Graphite - chemistry; Molecular Dynamics Simulation; Nanostructures - chemistry; Nitrogen - chemistry; Nitrogen-doped graphene; Temperature; Temperature distribution; Thermal Conductivity; Thermal fluctuation; Grain boundaries; Temperature distribution; Molecular dynamics simulation; Thermal fluctuation; Nitrogen-doped graphene; Graphene
• ISSN: 1093-3263; 1873-4243
• DOI: 10.1016/j.jmgm.2017.03.005

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 four above showed systems, was found to be sensitive to the number of dopants and grain boundary. [Display omitted] •The temperature distribution in four different nitrogen doped graphene was found to be sensitive to the number of dopants and grain boundary.•There is a remarkable temperature gap in the temperature profile of N-graphene nanoribbon-containing a grain boundary especially when the strength of grain boundary is increased. 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.