期刊
PHYSICA B-CONDENSED MATTER
卷 407, 期 6, 页码 966-970出版社
ELSEVIER
DOI: 10.1016/j.physb.2011.12.120
关键词
Doping; Single-walled carbon nanotubes; Ab initio; ABINIT; Simulation; Density of states; Gas sensors
We investigated the interactions between two different geometrical configurations of single-walled carbon nanotubes and boron atoms using first-principle calculations within the framework of the density functional theory. With the aid of ab initio calculations, we introduced a new type of toxic gas sensor that can detect the presence of CO, NO and H-2 molecules. We proved that the dopant concentration on the surface of the nanotube plays a crucial role in the sensitivity of this device. Furthermore, we showed that small concentrations of dopants can modify the transport and electronic properties of the single-walled carbon nanotube and can lend metallic properties to the nanotube. Band-gap narrowing occurs when the nanotube is doped with boron atoms. The emerged new energy level near the Fermi level upon boron doping clearly indicates the coupling between the p orbital of the boron atom and the large p bond of the carbon nanotube. We also predicted a weak hybridization between the boron atoms and the nanotube for the valence-band edge states; this weak coupling leads to conducting states around the band gap. (c) 2012 Elsevier B.V. All rights reserved.
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