Transport properties of boron nanotubes investigated by ab initio calculation  

作　　者：郭伟 胡亦斌 张余洋 杜世萱 高鸿钧 

机构地区：[1]Nanoscale Physics and Devices Laboratory, Institute of Physics,Chinese Academy of Sciences

出　　处：《Chinese Physics B》2009年第6期2502-2507,共6页中国物理B（英文版）

基　　金：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);the Shanghai Supercomputing Center,Chinese Academyof Sciences

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.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.

关 键 词：nonequilibrium Green function transport properties boron nanotubes 

分 类 号：TB383.1[一般工业技术—材料科学与工程]