论文期刊

Influence of typical defects on thermal conductivity of graphene nanoribbons: An equilibrium molecular dynamics simulation




作者: D. Yang, F Ma, YJ Sun, TW Hu, KW Xu
发表/完成日期: 2012-06-23
期刊名称: Applied Surface Science
期卷: 258
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论文简介
The thermal conductivity of defected graphene nanoribbons(GNRs) was studied using equilibrium molecular
dynamics simulation. It was demonstrated that the thermal conductivity of GNRs is extremely
sensitive to defect configuration. The enhanced scattering at the boundaries will reduce thermal conductivity,
the narrower the ribbon is, the stronger the boundary effect is. Hydrogen passivation is exploited to
weaken the boundary effect, new scattering mechanisms, however, appears due to sp2-to-sp3 transformation
as well as mass difference between hydrogen and carbon. Moreover, Stone–Wales (SW) defects
may increase the scattering of phonons and thus reduce thermal conductivity, especially in the case with
SW defect arrays perpendicular to the direction of heat flow. Therefore, the defects should be avoided in
the fabrication of graphene for good thermal conductivity.