Gettering Mechanism of Cu in Silicon Calculated from First Principles

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.