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为了研究碳纳米管/石墨烯复合结构的电学性质,采用密度泛函理论(DFT)下的第一性原理,对四种T型复合结构进行了几何结构优化,分析了该复合结构的结合能,能带结构,电子态密度,Mulliken电荷分布及功函数。结果表明复合结构均表现出半导体性质,其稳定性及电子结构取决于碳纳米管类型和复合结构的连接方式,而且复合材料的功函数要低于碳纳米管,在场发射方面具有潜在的应用价值。
In order to study the electrical properties of the carbon nanotube / graphene composite structure, the geometry of the four T-shaped composite structures was optimized by the first principle of density functional theory (DFT), and the binding energy , Band structure, electronic density of states, Mulliken charge distribution and work function. The results show that the composite structure exhibits semiconducting properties. The stability and electronic structure depend on the type of carbon nanotubes and the connection of the composite structure, and the work function of the composite material is lower than that of the carbon nanotubes. Therefore, the composites have potential applications in field emission .