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Deposition of a thin B layer via decomposition of B2H6 on Si (PureB process) produces B-Si junctions which exhibit unique electronic and optical properties. Here we present the results of our systematic first-principles study of BHn (n=0–3) radicals on Si(100)2×1:H surfaces, the initial stage of the PureB process. The calculations reveal an unexpectedly high stability of BH2 and BH3 radicals on the...
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