Density Functional Theory Study on the Influence of Zero-mode Superlattice Types on the Metallicity of Graphene Nanoribbons

被引：0
作者：
Wei L. [1 ]
Liu G. [1 ]
Yang J. [1 ]
Li X. [1 ]
Zhang G. [2 ]
机构：
[1] College of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang
[2] College of Physics Science and Technology, Shenyang Normal University, Shenyang
来源：
Cailiao Daobao/Materials Reports | 2023年 / 37卷 / 13期
关键词：
doping; graphene nanoribbon; metallic bandwidth; metallicity;
D O I：
10.11896/cldb.22010031
中图分类号：
学科分类号：
摘要：
In this work, a metal GNR (graphene nanoribbon) model is constructed by introducing a pair of zero modes with equal jumping parameters into the GNR. The electronic properties of the model are calculated based on density functional theory. The metallicity can be adjusted by changing the type of zero-mode(C-C, B-B, N-N, Al-Al and P-P) introduced. Studies have shown that the introduction of a pair of N-N zero-modes can greatly broaden the metal bandwidth of GNR, which is about twice that of the introduction of C-C type zero-mode metal GNRs and ten times the bandwidth of the intrinsic graphene metal. The reason why the zero-mode type affects the metal bandwidth of graphene nanoribbons is that the introduced zero-mode type makes the five-membered ring geometry formed in the GNR differ, which affects the degree of polarization loss of its sublattice, thereby regulating its metallicity. Using graphene nanoribbons with the zero-mode type of N-N as the basic model, the effect of the width of the nanoribbon on the GNR metal bandwidth is explored, the results show that the increase in the width of the nanoribbon is not conducive to the expansion of the metal bandwidth. When the bandwidth is expanded to a certain extent, the N-N zero-mode bond broken and becomes ordinary N-doped graphene. © 2023 Cailiao Daobaoshe/ Materials Review. All rights reserved.
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