Abstract: Using density functional theory and nonequilibrium Green’s functions,the effects of nitrogen substitution doping on the transportation in pristine (8,0) zigzag carbon nanotubes was investigated.The results show that the configuration and the concentration of the doped atoms have complicated effects on the transportation properties of the single wall carbon tubes.The transportation properties are improved by the doping of nitrogen atoms.The current-voltage curves show nonlinear variation,and the currents of doped tubes are sensitive to the impurity atoms’ distribution in the cells for same concentration.Hence,it is necessary to consider these factors when designing molecular devices based on nitrogen-doped nanotubes.

Key words: single wall carbon nanotubes, nitrogen doping, transportation