The phosphorus-doped single wall carbon nanotube(PSWCNT) is studied by using First-Principle methods based on Density Function Theory(DFT).The formation energy,total energy,band structure,geometry structure and density of states are calculated.It is found that the formation energy of the P-doped single carbon nanotubes increases with diameters;the total energy of carbon nanotubes with the same diameter decreases as the doping rate increases.The effects of impurity position on the impurity level are discussed.It illustrates that the position of the impurity level may depend on the C-P-C bond angle.According to the above results,it is feasible to substitute a carbon atom with a phosphorus atom in SWCNT.It is also found that P-doped carbon nanotubes are N type semiconductor.
In order to better understand the bonding mechanisms of the phosphorus-doped diamond films and the influences of the phosphorus-doped concentration on the diamond lattice integrity and conductivity,we calculate the electronic structures of the phosphorus-doped diamond with different phosphorus concentrations and the density of states in the phosphorus--doped diamond films with a vacant lattice site by the first principle method.The calculation results show the phosphorus atom only affects the bonds of a few atoms in its vicinity,and the conductivity increases as the doped concentration increases.Also in the diamond lattice with a total number of 64 atoms and introducing a vacancy into the non-nearest neighbor lattice site of a phosphorus atom,we have found that both the injuries of the phosphorus-doped diamond films and the N-type electron conductivity of diamond films could be improved.
In vapour deposition, single atoms （adatoms） on the substrate surface are the main source of growth. The change in its density plays a decisive role in the growth of thin films and quantum size islands. In the nucleation and cluster coalescence stages of vapour deposition, the growth of stable clusters occurs on the substrate surface covered by stable clusters. Nucleation occurs in the non-covered part, while the total area covered by stable clusters on the substrate surface will gradually increase. Carefully taking into account the coverage effect, a revised single atom density rate equation is given for the famous and widely used thin-film rate equation theory, but the work of solving the revised equation has not been done. In this paper, we solve the equation and obtain the single-atom density and capture number by using a uniform depletion approximation. We determine that the single atom density is much lower than that evaluated from the single atom density rate equation in the traditional rate equation theory when the stable cluster coverage fraction is large, and it goes down very fast with an increase in the coverage fraction. The revised equation gives a higher value for the ＇average＇ capture number than the present equation. It also increases with increasing coverage. That makes the preparation of single crystalline thin film materials difficult and the size control of quantum size islands complicated. We also discuss the effect of the revision on coalescence and the number of stable clusters in vapour deposition.
