论文部分内容阅读
采用基于密度泛函理论的第一性原理电子结构和输运性质计算,研究了扶手椅型石墨纳米带(具有锯齿边缘)的双空位缺陷效应.研究发现:双空位缺陷的存在并没有改变石墨纳米带的金属特性,但改变了费米面附近的能带结构.同时,双空位缺陷的取向对石墨纳米带的输运性质有很重要的影响.对于奇数宽度的纳米带,斜向双空位缺陷使得石墨带导电性能减弱,而垂直双空位能基本保留原有的线性伏安特性,导电性能降低较少;对于偶数宽度的纳米带,斜向双空位缺陷会使石墨带导电性能明显增强,而垂直双空位缺陷则具有完整石墨带的输运性质.
The double vacancy defect effect of armchair type graphite nanoribbons (with serrated edge) was investigated by first-principles electronic structure and transport properties based on density functional theory. It was found that the existence of double vacancy defects did not change the graphite But changes the energy band structure near the Fermi surface.At the same time, the orientation of the double vacancy defects has a very important influence on the transport properties of the graphite nanobelts.For the odd-width nanobelts, the oblique double vacancy defects Which leads to the weakening of the conductivity of the graphite ribbon. However, the vertical double vacancies can retain the original linear voltammetric characteristics and the conductivity decreases less. For the even width nanobelts, the oblique double vacancy defects can significantly increase the conductivity of the graphite ribbon, Vertical double vacancy defects have the integrity of the transport properties of graphite bands.