| Abstrakt: |
The binding energy between 3d transition metals (TM) such as iron (Fe), nickel (Ni) and copper (Cu), and boron (B) in Si are studied using first-principles molecular dynamics method. The binding energies of between each TM for Fe, Ni, Cu and B are 0.64,0.57,and 0.44eV respectively, and the binding energy of Fe and B is the largest, on the other hand, binding energy of Ni and B is the smallest. This result is well in agreement with the experiment fact that Fe and Cu exist as a positive charge in P+ silicon, so it is easy to combine with the B, which has a negative charge, on the other hand, Ni exists in the state of neutrality electrically in P+ silicon, so it can not combine with B atom. |
