Strain-induced metal to semiconductor transition in ultra-small diameter single-wall carbon nanotubes

被引：17

作者：

Fang, Hui ^{[1
]}

Wang, Ru-Zhi ^{[1
]}

Yan, Mi ^{[2
]}

Chen, Si-Ying ^{[3
]}

Wang, Bo ^{[1
]}

机构：

[1] Beijing Univ Technol, Coll Mat Sci & Engn, Lab Thin Film Mat, Beijing 100124, Peoples R China

[2] Wuhan Univ, Sch Math & Stat, Wuhan 430027, Peoples R China

[3] Beijing Inst Technol, Sch Optoelect, Beijing 100081, Peoples R China

来源：

PHYSICS LETTERS A | 2011年 / 375卷 / 08期

基金：

中国国家自然科学基金; 北京市自然科学基金;

关键词：

Single-wall carbon nanotube (SWCNT); First-principles; Hybridization effect; Energy band gap; Band structure; Tensile strain; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ELECTRONIC-PROPERTIES; BASIS-SET; BEHAVIOR;

D O I：

10.1016/j.physleta.2011.01.039

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Under a large tensile strain near fracture limit, the band structures of single-wall carbon nanotubes (SWCNTs) with diameter less than 0.5 nm begin a metal to semiconductor transition and these ultrasmall SWCNTs can normally maintain their metallicities. The band gap behavior of these SWCNTs intrinsically originates from the long axial direct bond lengths and the severe curvature. The gap opening comes mainly from the transfer of p, electrons. And the localized pi and sigma states can result in a lower electrical conductivity. This band gap behavior suggests that it has potential to find applications in nano-electromechanical system. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：1200 / 1204

页数：5

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