零模超晶格类型对石墨烯纳米带金属性影响的密度泛函理论研究

doi:10.11896/cldb.22010031

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Abstract 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.

Key words： graphene nanoribbon metallicity metallic bandwidth doping

Published: Online: 2023-07-10

CLC number:

O469

Fund:Liaoning Provincial Department of Education Project ( LZGD2019003).

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	Articles by authors
	WEI Lin
	LIU Guili
	YANG Jiangfei
	LI Xinyue
	ZHANG Guoying

Cite this article:

WEI Lin,LIU Guili,YANG Jiangfei, et al. Density Functional Theory Study on the Influence of Zero-mode Superlattice Types on the Metallicity of Graphene Nanoribbons[J]. Materials Reports, 2023, 37(13): 22010031-7.

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http://www.mater-rep.com/EN/10.11896/cldb.22010031 OR http://www.mater-rep.com/EN/Y2023/V37/I13/22010031

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