Gettering mechanism of transition metals in silicon calculated from first principles

The gettering efficiency for 3d transition-metal impurities (Fe, Ni, Cu) were studied theoretically by calculation of the binding energy of the complex formed between TM and an electronic dopant atom. In this study the B dopant in silicon was used as the gettering center. The binding energy of FeB, NiB and CuB were calculated by the first principle method, and the results were 0.64, 0.44 and 0.57, respectively. We succeeded to reproduce some of experimental facts, and it can simply be said that Ni is difficult to be gettered by ionized B, and it was found that the gettering of Fe is more efficient than of Cu when B is used as the gettering center.