Effect of Nitrogen Impurity on Electronic and Optical Properties of (9,0) CNT

In the present work, calculations of electronic and optical properties has been performed for (9,0) zig-zag carbon nanotubes with containing nitrogen impurity in the framework of density functional theory (DFT) using SIESTA Code. It is found that the electronic structures of the doped carbon nanotubes are different. The nitrogen in the nanotubes changes the chemical behavior of the nanotubes. The reactivity of these tubes can be estimated more reactive than undoped CNTs. The electronic properties of the CNTs have been changed and it becomes metallic after adding the nitrogen impurity.