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Electronic structure and transport properties of quasi-one-dimensional carbon nanomaterials

机译:准一维碳纳米材料的电子结构和输运性质

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Based on the density functional theory combined with the nonequilibrium Green’s function, the influence of the wrinkle on the electronic structures and transport properties of quasi-one-dimensional carbon nanomaterials have been investigated, in which the wrinkled armchair graphene nanoribbons (wAGNRs) and the composite of AGNRs and single walled carbon nanotubes (SWCNTs) were considered with different connection of ripples. The wrinkle adjusts the electronic structures and transport properties of AGNRs. With the change of the strain, the wAGNRs for three width families reveal different electrical behavior. The band gap of AGNR(6) increases in the presence of the wrinkle, which is opposite to that of AGNR(5) and AGNR(7). The transport of AGNRs with the widths 6 or 7 has been modified by the wrinkle, especially by the number of isolated ripples, but it is insensitive to the strain. The nanojunctions constructed by AGNRs and SWCNTs can form the quantum wells, and some specific states are confined in wAGNRs. Although these nanojunctions exhibit the metallic, they have poor conductance due to the wrinkle. The filling of C20 into SWCNT has less influence on the electronic structure and transport of the junctions. The width and connection type of ripples have greatly influenced on the electronic structures and transport properties of quasi-one-dimensional nanomaterials.
机译:基于密度泛函理论,结合非平衡格林函数,研究了皱纹对准一维碳纳米材料电子结构和输运性能的影响,其中皱纹扶手椅石墨烯纳米带及其复合材料AGNR和单壁碳纳米管(SWCNT)的数量被认为具有不同的波纹连接。皱纹调整了AGNRs的电子结构和传输特性。随着应变的变化,三个宽度族的wAGNR揭示了不同的电学行为。在存在皱纹的情况下,AGNR(6)的带隙增加,这与AGNR(5)和AGNR(7)的带隙相反。宽度为6或7的AGNRs的运输已通过褶皱(尤其是孤立的波纹的数量)进行了修改,但对应变不敏感。由AGNRs和SWCNTs构成的纳米结可以形成量子阱,并且某些特定状态被限制在wAGNRs中。尽管这些纳米结表现出金属性,但由于起皱,它们的导电性很差。将C 20 填充到SWCNT中对电子结构和结传输的影响较小。波纹的宽度和连接类型极大地影响了准一维纳米材料的电子结构和传输性能。

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