Stability, local structure and electronic properties of borane radicals on the Si(100) 2x1:H surface: A first-principles study

Abstract 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)2x1:H surfaces, the initial stage of the PureB process. The calculations...