Spontaneous edge-defect formation and defect-induced conductance suppression in graphene nanoribbons

被引：43

作者：

Li, Jia ^{[1
]}

Li, Zuanyi ^{[1
]}

Zhou, Gang ^{[1
]}

Liu, Zhirong ^{[3
]}

Wu, Jian ^{[1
]}

Gu, Bing-Lin ^{[1
]}

Ihm, Jisoon ^{[2
]}

Duan, Wenhui ^{[1
]}

机构：

[1] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China

[2] Seoul Natl Univ, Dept Phys & Astron, Seoul 151747, South Korea

[3] Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 11期

基金：

中国国家自然科学基金;

关键词：

ELECTRONIC-PROPERTIES; CARBON NANOTUBES; ENERGY; STATE; STABILITY; RIBBONS;

D O I：

10.1103/PhysRevB.82.115410

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a first-principles study of the migration and recombination of edge defects (carbon adatom and/or vacancy) and their influence on electrical conductance in zigzag graphene nanoribbons (ZGNRs). It is found that at room temperature, the adatom is quite mobile while the vacancy is almost immobile along the edge of ZGNRs. The recombination of an adatom-vacancy pair leads to a pentagon-heptagon ring defect structure having a lower energy than the perfect edge, implying that such an edge defect can be formed spontaneously. This edge defect can suppresses the conductance of ZGNRs drastically, which provides some useful hints for understanding the observed semiconducting behavior of the fabricated narrow GNRs.

引用

页数：5

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