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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,...
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