Ab initio simulations of doped single-walled carbon nanotube sensors

作者：Talla Jamal A^*

来源：Chemical Physics, 2012, 392(1): 71-77.

DOI：10.1016/j.chemphys.2011.10.014

• Doping
• Single-walled carbon nanotubes
• Ab initio
• ABINIT
• Simulation
• Density of states
• Gas sensors
• Density functional theory

The interactions between oxygen and nitrogen atoms with single-walled carbon nanotubes were investigated for nanotubes with two different geometrical configurations using first-principle calculations within the framework of the density functional theory. We introduced a new type of toxic gas sensor that can detect the presence of H-2, Cl-2, CO, and NO molecules. We also demonstrated that the sensitivity of this device can be controlled by the concentration of the dopants on the surface of the nanotube. In addition, the transport properties of the doped nanotube were studied for different concentrations of oxygen or nitrogen atoms that were randomly distributed on the surface of the single-walled carbon nanotube. We observed that small amounts of dopants can modify the electronic and transport properties of the nanotube and can lend metallic properties to the nanotube. Band-gap narrowing occurs when the nanotube is doped with either oxygen or nitrogen atoms.

• 出版日期2012-1-2