中国物理B ›› 2009, Vol. 18 ›› Issue (6): 2502-2507.doi: 10.1088/1674-1056/18/6/064

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Transport properties of boron nanotubes investigated by ab initio calculation

郭伟, 胡亦斌, 张余洋, 杜世萱, 高鸿钧   

  1. Nanoscale Physics and Devices Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • 收稿日期:2009-03-11 修回日期:2009-04-03 出版日期:2009-06-20 发布日期:2009-06-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10774176), the National Basic Research Program of China (Grant Nos 2006CB806202 and 2006CB921305), and the Shanghai Supercomputing Center, Chinese Academy of Sciences.

Transport properties of boron nanotubes investigated by ab initio calculation

Guo Wei(郭伟), Hu Yi-Bin(胡亦斌), Zhang Yu-Yang(张余洋), Du Shi-Xuan(杜世萱), and Gao Hong-Jun(高鸿钧)   

  1. Nanoscale Physics and Devices Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • Received:2009-03-11 Revised:2009-04-03 Online:2009-06-20 Published:2009-06-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10774176), the National Basic Research Program of China (Grant Nos 2006CB806202 and 2006CB921305), and the Shanghai Supercomputing Center, Chinese Academy of Sciences.

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摘要： We investigate atomic and electronic structures of boron nanotubes (BNTs) by using the density functional theory (DFT). The transport properties of BNTs with different diameters and chiralities are studied by the Keldysh nonequilibrium Green function (NEGF) method. It is found that the cohesive energies and conductances of BNTs decrease as their diameters decrease. It is more difficult to form (N, 0) tubes than (M, M) tubes when the diameters of the two kinds of tubes are comparable. However, the (N, 0) tubes have a higher conductance than the (M, M) tubes. When the BNTs are connected to gold electrodes, the coupling between the BNTs and the electrodes will affect the transport properties of tubes significantly.

Abstract: We investigate atomic and electronic structures of boron nanotubes (BNTs) by using the density functional theory (DFT). The transport properties of BNTs with different diameters and chiralities are studied by the Keldysh nonequilibrium Green function (NEGF) method. It is found that the cohesive energies and conductances of BNTs decrease as their diameters decrease. It is more difficult to form (N, 0) tubes than (M, M) tubes when the diameters of the two kinds of tubes are comparable. However, the (N, 0) tubes have a higher conductance than the (M, M) tubes. When the BNTs are connected to gold electrodes, the coupling between the BNTs and the electrodes will affect the transport properties of tubes significantly.

Key words: nonequilibrium Green function, transport properties, boron nanotubes

中图分类号:  (Nanotubes)

  • 73.63.Fg
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 72.20.Fr (Low-field transport and mobility; piezoresistance) 73.22.-f (Electronic structure of nanoscale materials and related systems)