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实验研究表明石墨烯纳米带中广泛地存在边缘结构重构且稳定的边缘缺陷结构.本文采用第一性原理的计算方法研究了锯齿型石墨烯纳米带中边缘结构重构形成的两种不同缺陷结构对材料电子输运性能的影响.研究发现两种缺陷边缘结构对稳定纳米尺度位型结构和电子能带结构具有显著影响,它使得费米能级发生移动并引起了共振背散射.两种边缘缺陷重构均抑制了费米能级附近电子输运特性并导致不同区域的电子完全共振背散射,电导的抑制不仅与边缘缺陷结构的大小有关,它更取决于边缘缺陷重构位型引起的缺陷态的具体分布和电子能带的移动.
Experimental studies have shown that there is a wide range of edge defects in the graphene nanoribbons that are reconstructed by edge structures.In this paper, two different defects formed by the reconstruction of edge structures in zigzag graphene nanoribbons Structure on the electron transport properties of the material.It is found that the two defect edge structures have a significant influence on the stable nanoscale bit structure and the electronic band structure, which causes the Fermi level to shift and cause resonance backscattering. The reconstruction of the edge defects both restrain the electron transport properties near the Fermi level and lead to the complete resonance backscattering of the electrons in different regions. The suppression of the conductance is not only related to the size of the edge defect structure, but also depends on the shape of the edge defect reconstruction The specific distribution of the defect states and the movement of the electron band.