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利用基于密度泛函理论的第一性原理方法,研究了内边缘氧饱和的周期性凿洞石墨烯纳米带(G NR)的电子特性.研究结果表明:对于凿洞锯齿形石墨烯纳米带(ZGNRs),在非磁性态时不仅始终为金属,且金属性明显增强;反铁磁态(AFM)时为半导体的ZGNR,凿洞后可能成为金属;但铁磁态(FM)为金属的ZGNR,凿洞后一般变为半导体或半金属.而对于凿洞的扶手椅形石墨烯(AGNRs),其带隙会明显增加.深入分析发现:这是由于氧原子对石墨烯纳米带边的电子特性有重要的影响,以及颈次级纳米带(NSNR)及边缘次级纳米带(ESNR)的不同宽度及边缘形状(锯齿或扶手椅形)能呈现出不同的量子限域效应.这些研究对于发展纳米电子器件有重要的意义.
The first-principle method based on density functional theory (DFT) is used to study the electronic properties of the graphene nanoribbons (G NRs) with oxygen saturation at the inner edge. The experimental results show that for Gd ZGNRs) are not only metal but also metal in the non-magnetic state. ZGNR, which is semiconducting when the antiferromagnetic state (AFM), may become a metal after the hole is drilled; however, the ferromagnetic state (FM) , Which generally turns into semiconductors or semimetals.While the AGNRs of the boreholes are significantly increased, the bandgap of the armor-like graphene Properties and the different widths and edge shapes of neck subbands (NSNRs) and edge subbands (ESNRs) (sawtooth or armchair shape) can exhibit different quantum confinement effects. The development of nanoelectronic devices is of great importance.