Abstract
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.
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