Computational comparative study of substitutional, endo and exo BN Co-Doped single walled carbon nanotube system

• Effect of different methods of doping on electronic properties of a zig-zag (4, 0) semi-conducting SWCNT system.
• ATK-VNL software was used for calculations.
• Boron (B) and Nitrogen (N) doping is done because of their similar atomic radii to that of carbon.
• Calculations were carried out by using Huckel Parameters.
• As the concentration of BN dopants is increased, the endo doped model shows better performance.

In this report we investigate the effect of doping on electronic properties of a zig-zag (4, 0) semi-conducting single walled two probe carbon nanotube system by using substitutional, endo and exo doping in the configuration. We choose atoms of elements Boron (B) and Nitrogen (N) because of their similar atomic radii to that of carbon. The Atomistic Tool Kit software (Version 13.8.1) and its graphical interface Virtual Nanolab is used in device mode for simulations. The calculations were carried out by using Huckel Parameters and the comparative study of current-voltage characteristics and conductance of the proposed models were done under low bias conditions. The results show that substitution doping has increased the conductance of the model than endo and exo. However, when the concentration of BN dopants is increased from two atom to four atom the endo doping model shows better performance than other two models. Hence the study is very beneficial for designing various CNT devices for commercial applications including amplifiers and oscillators.