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The interaction of Cu with Bi nanolines on H-passivated Si(001): an ab initio analysis

In spite of the known tendency for Cu to be a fast diffuser inside bulk Si, it was recently shown that it presents a clear preference for migrating towards a hydrogen terminated Si(001) surface along the dimer rows; on a surface with Bi nanolines, this will drive the Cu towards the Bi nanolines. In this paper, we present a density functional theory study of the behaviour of Cu atoms near self-assembled Bi nanolines on the hydrogen-passivated Si(001) surface, predicting that Cu will attack the nanolines and insert in the Bi–Si bonds. The migration routes from subsurface locations and surface deposition are found and the pairing tendency for Cu is examined and compared to that for Ag on Bi nanolines.