The calculation of energy gaps in small single-walled carbon nanotubes within a symmetry-adapted tight-binding model

doi:10.1088/1674-1056/19/12/127104

中国物理B ›› 2010, Vol. 19 ›› Issue (12): 127104-127104.doi: 10.1088/1674-1056/19/12/127104

The calculation of energy gaps in small single-walled carbon nanotubes within a symmetry-adapted tight-binding model

杨杰¹, 董全力¹, 张杰¹, 江兆潭²

(1)Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China; (2)Department of Physics, Beijing Institute of Technology, Beijing 100081, China

收稿日期:2010-05-05 修回日期:2010-07-21 出版日期:2010-12-15 发布日期:2010-12-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10774184 and 10974015) and the National Basic Research Program of China (973 Program) (Grant No. 2007CB815101).

The calculation of energy gaps in small single-walled carbon nanotubes within a symmetry-adapted tight-binding model

Yang Jie(杨杰)^a), Dong Quan-Li(董全力)^a)^†, Jiang Zhao-Tan(江兆潭)^b), and Zhang Jie(张杰)^a)

^a Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China; ^b Department of Physics, Beijing Institute of Technology, Beijing 100081, China

Received:2010-05-05 Revised:2010-07-21 Online:2010-12-15 Published:2010-12-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10774184 and 10974015) and the National Basic Research Program of China (973 Program) (Grant No. 2007CB815101).

摘要/Abstract

摘要： This paper studies in detail the electronic properties of the semimetallic single-walled carbon nanotubes by applying the symmetry-adapted tight-binding model. It is found that the hybridization of π–σ states caused by the curvature produces an energy gap at the vicinity of the Fermi level. Such effects are obvious for the small zigzag and chiral single-walled carbon nanotubes. The energy gaps decrease as the diameters and the chiral angles of the tubes increase, while the top of the valence band and the bottom of the conduction band of armchair tubes cross at the Fermi level. The numeral results agree well with the experimental results.

Abstract: This paper studies in detail the electronic properties of the semimetallic single-walled carbon nanotubes by applying the symmetry-adapted tight-binding model. It is found that the hybridization of π–σ states caused by the curvature produces an energy gap at the vicinity of the Fermi level. Such effects are obvious for the small zigzag and chiral single-walled carbon nanotubes. The energy gaps decrease as the diameters and the chiral angles of the tubes increase, while the top of the valence band and the bottom of the conduction band of armchair tubes cross at the Fermi level. The numeral results agree well with the experimental results.

Key words: single-walled carbon nanotube, curvature effect, rehybridization of orbitals

中图分类号: (Nanotubes)

61.46.Fg

71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.20.Tx (Fullerenes and related materials; intercalation compounds) 73.22.-f (Electronic structure of nanoscale materials and related systems)

杨杰, 董全力, 江兆潭, 张杰. The calculation of energy gaps in small single-walled carbon nanotubes within a symmetry-adapted tight-binding model[J]. 中国物理B, 2010, 19(12): 127104-127104.

Yang Jie(杨杰), Dong Quan-Li(董全力), Jiang Zhao-Tan(江兆潭), and Zhang Jie(张杰). The calculation of energy gaps in small single-walled carbon nanotubes within a symmetry-adapted tight-binding model[J]. Chin. Phys. B, 2010, 19(12): 127104-127104.

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The calculation of energy gaps in small single-walled carbon nanotubes within a symmetry-adapted tight-binding model

The calculation of energy gaps in small single-walled carbon nanotubes within a symmetry-adapted tight-binding model

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