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The phosphorus-doped single wall carbon nanotube (PSWCNT) is studied by usingFirst-Principle methods based on Density Function Theory (DFT). The formationenergy, total energy, band structure, geometry structure and density of statesare calculated. It is found that the formation energy of the P-doped singlecarbon nanotubes increases with diameters; the total energy of carbon nanotubeswith the same diameter decreases as the doping rate increases. The effects ofimpurity position on the im-purity level are discussed. It illustrates that theposition of the impurity level may depend on the C-P-C bond angle. According tothe above results, it is feasible to substitute a carbon atom with a phosphorusatom in SWCNT. It is also found that P-doped carbon nanotubes are N typesemiconductor.

Effects of phosphorus-doping upon the electronic structures of single wall carbon nanotubes