石墨烯
铜
密度泛函理论
材料科学
电导率
费米能级
态密度
电阻率和电导率
电子结构
凝聚态物理
纳米技术
计算化学
化学
电子
物理化学
冶金
物理
量子力学
作者
Kashi N. Subedi,K. Nepal,C. Ugwumadu,Keerti Kappagantula,D. A. Drabold
摘要
We investigate the electronic transport properties of copper-graphene composites using a density-functional framework. Conduction in composites by varying the interface distance of a copper/graphene/copper (Cu/G/Cu) interface models was studied. The electronic density of states reveals increasing contributions from both copper and carbon atoms near the Fermi level with decreasing Cu-G interfacial distance. Electronic conductivity of the models computed using the Kubo-Greenwood formula showed the conductivity increases with decreasing Cu-G distance. We also find that the conductivity saturates below a threshold Cu-G distance. By computing the space-projected conductivity of the Cu/G/Cu models, we show that the graphene forms a bridge to the electronic conduction at small copper-graphene distances, thereby enhancing the conductivity.
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