双空位缺陷石墨纳米带的电子结构和输运性质研究

基于第一原理电子结构和输运性质计算，研究了585双空位拓扑缺陷对锯齿（zigzag）型石墨纳米带（具有椅型（armchair）边）电子结构和输运性质的影响.研究发现，585双空位缺陷的存在使得锯齿型石墨纳米带的能隙增大，并在能隙中出现了一条局域于缺陷处的缺陷态能带，双空位缺陷的取向也影响其能带结构.另外，585双空位缺陷对能隙较小的锯齿型石墨纳米带输运性质的影响较大，而对能隙较大的锯齿型石墨纳米带影响很小，缺陷取向并不显著影响纳米带的输运性质. 关键词： 石墨纳米带 585空位缺陷 电子结构 输运性质

The electronic structure and transport properties ofgraphene nanoribbons with divacancies defects

Based on first-principles calculation of the electronic structure and transport properties, we study the electronic structure and transport properties of graphene nanoribbons （GNRs） with 585 divacancies defects. It is shown that because of the existence of 585 divacancies defects, there are defected band belts in the energy gap located at the defects for the zigzag graphene nanoribbon （ZGNRs） and their energy gaps will increase. The spatial orientations of the divacancies defects have effect on the electronic structure of the system. In addition, the influences of 585 divacancies defects on the transport properties of the ZGNRs with small energy gaps are great, while that on the transport properties of the ZGNRs with large energy gaps are small. And the spatial orientations of the defects have no obvious influence on the transport properties.