Electronic structure of nitrogen-doped carbon nanotubes under stress

Abstract

Due to the demand for miniaturization and low energy consumption of electronic device, field-effect transistors based on carbon nanotubes have received extensive attention. However, the electronic properties of carbon nanotubes, especially when subjected to stress and doping, are not very clear. In this study, first-principles calculations are used to investigate the deformation of carbon nanotubes under the action of nitrogen doping and tensile stress, as well as the changes in electronic energy bands. The results show that nitrogen atom doping will reduce the tensile strength of carbon nanotubes and increase the conductivity of carbon nanotubes, while stress helps to open the band gap. Our research has guiding significance for the prediction of electronic properties of carbon nanotubes under doping and stress.