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Strain-induced metal to semiconductor transition in ultra-small diameter single-wall carbon nanotubes |
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| Authors: | Hui FangRu-Zhi Wang Mi YanSi-Ying Chen Bo Wang |
| Affiliation: | a Laboratory of Thin Film Materials, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China b School of Mathematics and Statistics, Wuhan University, Wuhan 430027, China c School of Optoelectronics, Beijing Institute of Technology, Beijing 100081, China |
| Abstract: | 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 ultra-small 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 pπ electrons. And the localized π and σ states can result in a lower electrical conductivity. This band gap behavior suggests that it has potential to find applications in nano-electromechanical system. |
| Keywords: | Single-wall carbon nanotube (SWCNT) First-principles Hybridization effect Energy band gap Band structure Tensile strain |
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