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: Nanoscale Physics and Devices Laboratory, Institute of Physics,Chinese Academy of Sciences,
• 出 处: Chinese Physics B
• 发表日期: 2009年06期
• 关键词: nanotubes boron diameters conductance cohesive comparable relaxation metallic co

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 diffcult 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 diffcult to form (N, 0) tubes than (M, M) tubes when the diameters of the two kinds of tubes are comparable. However, the (N, 0 When the BNTs are connected to gold electrodes, the coupling between the BNTs and the electrodes will affect the transport properties of tubes significantly.