Effect of transition metals co-dopant on eliminating boron and phosphorous impurities from silicon

In this work, we report the results of the systematic studies of the interactions between boron and phosphorous impurities in silicon matrix and transitional metals (TM) co-dopants: iron, cobalt, and nickel. Calculations results demonstrate the favorability of the stable pairs of substitutional boron and phosphorous defects. Calculated energies of the formation of substitutional and interstitial TM defects explain the high solubility and mobility of this kind of impurity. The simulations also reveal reciprocal affinity between B, P, and TM impurities that leads to the migration of metal atoms toward boron and phosphorous defects. Redistribution of the charge density caused by the presence of TM in the neighboring position leads to a significant decrease in the energy cost for the migration of B and P substitutional impurities to the interstitial void.