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本文基于密度泛函理论的第一性原理计算了单空位缺陷对扶手椅型石墨烯纳米带电学特性的影响.计算结果表明:当单空位位于纳米带边缘位置时,系统结构最稳定.不同位置上单空位缺陷的引入都会使得原本为半导体的本征扶手椅型石墨烯纳米带变成金属性;随着单空位浓度的减小,其对纳米带能带结构的影响逐渐减弱;随着纳米带宽度的增大,表征其金属性的特征值表现出震荡性的减弱.单空位缺陷诱导的扶手椅型纳米带的半导体特性到金属特性的转变为石墨烯在电子器件中的应用提供了理论指导.
Based on the first principle of density functional theory (DFT), the effect of single vacancy defects on the electrical properties of armchair graphene nanoribbons was calculated. The calculated results show that the structure of the system is the most stable when the single vacancy is at the edge of the nanoribbons. The introduction of single vacancy defects will make the original semiconducting intrinsic armchair-type graphene nanoribbons become metallic; as the concentration of single vacancy decreases, the effect on the band structure of the nanoribbons gradually diminishes; The increase of the width of the band indicates that the eigenvalues of the metallicity show the decrease of the concussion.The theory of the application of graphene in electronic devices is provided by the change of the semiconducting characteristics to the metallic characteristics of the armchair type nanoribbons induced by single vacancy defects guide.