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Chin. Phys. B, 2009, Vol. 18(6): 02502    DOI: 10.1088/1674-1056/18/6/064
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Transport properties of boron nanotubes investigated by ab initio calculation

Guo Wei, Hu Yi-Bin, Zhang Yu-Yang, Du Shi-Xuan, Gao Hong-Jun
Nanoscale Physics and Devices Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
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.
Keywords:  boron nanotubes      nonequilibrium Green function      transport properties  
Received:  11 March 2009      Revised:  03 April 2009      Published:  20 June 2009
PACS:  73.63.Fg (Nanotubes)  
  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)  
Fund: 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.

Cite this article: 

Guo Wei, Hu Yi-Bin, Zhang Yu-Yang, Du Shi-Xuan, Gao Hong-Jun Transport properties of boron nanotubes investigated by ab initio calculation 2009 Chin. Phys. B 18 02502

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