Zigzag型石墨纳米带电子结构和输运性质的第一性原理研究

First-principles study of electronic structure and transport properties of zigzag graphene nanoribbons

采用第一性原理电子结构和输运性质计算研究了zigzag型单层石墨纳米带(具有armchair边缘)的电子结构和输运性质及其边缘空位缺陷效应.研究发现,完整边缘的zigzag型石墨纳米带是具有一定能隙的半导体带,边缘空位缺陷的存在使得纳米带能隙变小,且缺陷浓度越大,能隙越小,并发生了半导体-金属转变.利用这些研究结果,将有助于在能带工程中实现其电子结构裁剪.

By performing first-principles electronic structure and transport calculations, we have demonstrated the electronic structure and transport properties of single layer zigzag graphene nanoribbons with armchair edges and the effect of edge-vacancy defects. It is shown that perfect zigzag graphene nanoribbons are semiconductor with certain energy gaps which will become smaller due to the edge-vacancy defects combining with semiconductor-metal transition. This result may contribute to the electronic structure sewing of the graphene nanoribbons in the energy-band engineering.