Thermal conductivity of graphene nanoribbons with defects and nitrogen doping

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• 作者：Haiying Yang^a ; Yunqing Tang^b ; Yu Liu^b ; Xingang Yu^b ; Ping Yang^b ; ^{yangpingdm@ujs.edu.cn" class="auth_mail} ; ^{yangping1964@163.com" class="auth_mail}
• 关键词：Thermal conductivity ; Graphene nanoribbon ; Nitrogen doping ; Six-atom defect ; Circuits design
• 刊名：Reactive and Functional Polymers
• 出版年：June 2014
• 年：2014
• 卷：79
• 期：Complete
• 页码：29-35
• 全文大小：3747 K

文摘

Thermal conductivity of defective graphene nanoribbons doped with nitrogen for different distributions around the defect edge at nanoscale is investigated using the reverse non-equilibrium molecular dynamics (RNEMD) method, which explores ways to improve thermal management. In addition, thermal conductivity of graphene nanoribbons with both defects and nearby nitrogen doping is investigated in comparison to that of nanoribbons with defects alone. The simulation results are analyzed from three perspectives: phonon match, concentration of N doping, and distribution of N doping. This approach reveals that a coupling effect is the cause of the observed results. Nitrogen doped graphene nanoribbons (both perfect and defective variants) perform better with thermal management than do graphene nanoribbons with defects alone, which is of considerable interest. Based on these investigations, a guide for graphene-interconnected circuits design is implied.